FMO DATABASE

FMODB ID: QV73Y

Calculation Name: 2XHZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XHZ

Chain ID: A

ChEMBL ID:

UniProt ID: P45395

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1606734.039902
FMO2-HF: Nuclear repulsion	1540883.755454
FMO2-HF: Total energy	-65850.284448
FMO2-MP2: Total energy	-66034.642118

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-72.762	-67.614	0.408	-2.504	-3.05	0.016

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.849 / q_NPA : -0.927

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	13	GLN	0	0.009	-0.005	3.218	-18.801	-15.732	0.051	-1.511	-1.608	0.010
4	A	14	GLN	0	-0.007	0.009	2.817	-10.061	-8.395	0.357	-0.807	-1.215	0.005
5	A	15	ALA	0	0.087	0.038	3.942	-6.994	-6.581	0.000	-0.186	-0.227	0.001
6	A	16	GLY	0	0.002	0.001	5.946	-4.499	-4.499	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.872	0.924	6.827	-38.824	-38.824	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.928	-0.954	7.978	25.131	25.131	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.020	0.005	9.839	-2.346	-2.346	0.000	0.000	0.000	0.000
10	A	20	LEU	0	-0.009	-0.002	11.933	-1.923	-1.923	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.057	-0.035	12.868	-1.671	-1.671	0.000	0.000	0.000	0.000
12	A	22	ILE	0	0.057	0.029	12.997	-1.406	-1.406	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.774	-0.860	16.016	16.158	16.158	0.000	0.000	0.000	0.000
14	A	24	ARG	1	0.895	0.945	16.786	-17.167	-17.167	0.000	0.000	0.000	0.000
15	A	25	GLU	-1	-0.821	-0.885	17.708	14.876	14.876	0.000	0.000	0.000	0.000
16	A	26	CYS	0	-0.061	-0.033	19.789	-0.767	-0.767	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.032	-0.023	21.709	-0.571	-0.571	0.000	0.000	0.000	0.000
18	A	28	ALA	0	-0.036	-0.008	23.350	-0.495	-0.495	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.887	-0.935	25.027	10.460	10.460	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.039	-0.014	26.919	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	31	ASP	-1	-0.870	-0.937	28.606	9.443	9.443	0.000	0.000	0.000	0.000
22	A	32	GLN	0	-0.017	0.000	29.779	-0.491	-0.491	0.000	0.000	0.000	0.000
23	A	33	TYR	0	-0.038	-0.039	29.653	-0.424	-0.424	0.000	0.000	0.000	0.000
24	A	34	ILE	0	-0.060	-0.015	31.461	-0.170	-0.170	0.000	0.000	0.000	0.000
25	A	35	ASN	0	-0.009	-0.004	35.447	-0.335	-0.335	0.000	0.000	0.000	0.000
26	A	36	GLN	0	0.045	0.012	38.690	0.060	0.060	0.000	0.000	0.000	0.000
27	A	37	ASN	0	-0.041	-0.025	39.254	-0.244	-0.244	0.000	0.000	0.000	0.000
28	A	38	PHE	0	0.019	0.009	35.362	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	39	THR	0	0.009	0.005	39.143	0.042	0.042	0.000	0.000	0.000	0.000
30	A	40	LEU	0	0.039	0.030	42.467	-0.091	-0.091	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.015	-0.006	40.279	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	42	CYS	0	-0.043	-0.030	40.350	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.891	-0.966	42.852	6.664	6.664	0.000	0.000	0.000	0.000
34	A	44	LYS	1	0.852	0.914	45.399	-6.791	-6.791	0.000	0.000	0.000	0.000
35	A	45	MET	0	-0.042	-0.017	39.561	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	46	PHE	0	-0.046	-0.013	45.186	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	47	TRP	0	-0.010	-0.003	47.063	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	48	CYS	0	-0.074	-0.003	47.470	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.933	0.957	49.454	-5.793	-5.793	0.000	0.000	0.000	0.000
40	A	50	GLY	0	-0.034	0.007	50.186	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.845	0.897	45.181	-6.652	-6.652	0.000	0.000	0.000	0.000
42	A	52	VAL	0	0.084	0.027	40.749	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	53	VAL	0	0.006	0.025	41.741	0.196	0.196	0.000	0.000	0.000	0.000
44	A	54	VAL	0	0.006	0.013	35.535	0.054	0.054	0.000	0.000	0.000	0.000
45	A	55	MET	0	-0.002	0.001	37.416	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	56	GLY	0	0.064	0.018	33.993	0.043	0.043	0.000	0.000	0.000	0.000
47	A	57	MET	0	-0.004	0.008	32.730	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	58	GLY	0	0.009	0.000	28.891	0.279	0.279	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.028	0.011	24.987	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	60	SER	0	0.045	0.016	26.903	0.052	0.052	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.003	0.016	29.596	-0.257	-0.257	0.000	0.000	0.000	0.000
52	A	62	HIS	0	0.015	0.005	26.248	-0.504	-0.504	0.000	0.000	0.000	0.000
53	A	63	ILE	0	0.002	0.012	25.063	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.053	0.016	29.110	-0.222	-0.222	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.841	0.919	30.668	-10.472	-10.472	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.798	0.888	28.574	-10.887	-10.887	0.000	0.000	0.000	0.000
57	A	67	MET	0	-0.001	0.032	31.669	-0.126	-0.126	0.000	0.000	0.000	0.000
58	A	68	ALA	0	0.046	0.026	33.551	-0.208	-0.208	0.000	0.000	0.000	0.000
59	A	69	ALA	0	0.022	0.013	34.471	-0.236	-0.236	0.000	0.000	0.000	0.000
60	A	70	THR	0	-0.011	0.004	33.096	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	71	PHE	0	0.003	0.006	35.482	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.010	0.001	38.713	-0.189	-0.189	0.000	0.000	0.000	0.000
63	A	73	SER	0	-0.058	-0.047	37.147	-0.139	-0.139	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.049	-0.025	37.549	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	75	GLY	0	0.003	0.002	40.137	-0.145	-0.145	0.000	0.000	0.000	0.000
66	A	76	THR	0	-0.012	-0.004	41.485	-0.270	-0.270	0.000	0.000	0.000	0.000
67	A	77	PRO	0	0.009	0.003	42.401	0.172	0.172	0.000	0.000	0.000	0.000
68	A	78	SER	0	-0.031	-0.019	40.163	0.026	0.026	0.000	0.000	0.000	0.000
69	A	79	PHE	0	-0.011	-0.008	40.226	0.023	0.023	0.000	0.000	0.000	0.000
70	A	80	PHE	0	0.029	0.011	34.785	0.113	0.113	0.000	0.000	0.000	0.000
71	A	81	VAL	0	0.024	0.015	38.797	-0.129	-0.129	0.000	0.000	0.000	0.000
72	A	82	HIS	0	0.023	0.009	35.061	0.263	0.263	0.000	0.000	0.000	0.000
73	A	83	PRO	0	0.000	-0.010	36.822	-0.224	-0.224	0.000	0.000	0.000	0.000
74	A	84	GLY	0	0.010	0.000	38.660	-0.190	-0.190	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.929	-0.968	40.220	7.884	7.884	0.000	0.000	0.000	0.000
76	A	86	ALA	0	0.013	-0.011	42.168	-0.204	-0.204	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.003	0.003	43.782	-0.185	-0.185	0.000	0.000	0.000	0.000
78	A	88	HIS	0	-0.022	-0.010	43.444	-0.281	-0.281	0.000	0.000	0.000	0.000
79	A	89	GLY	0	-0.013	0.002	47.660	-0.152	-0.152	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.911	-0.953	48.815	6.386	6.386	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.006	-0.010	45.063	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.022	0.015	48.217	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	93	MET	0	-0.089	-0.037	45.152	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	94	VAL	0	-0.042	-0.021	45.963	0.115	0.115	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.019	-0.036	48.956	-0.183	-0.183	0.000	0.000	0.000	0.000
86	A	96	PRO	0	0.047	0.005	51.212	0.085	0.085	0.000	0.000	0.000	0.000
87	A	97	GLN	0	-0.026	0.002	52.571	-0.123	-0.123	0.000	0.000	0.000	0.000
88	A	98	ASP	-1	-0.797	-0.866	47.298	6.674	6.674	0.000	0.000	0.000	0.000
89	A	99	VAL	0	-0.005	-0.011	43.816	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	100	VAL	0	-0.001	0.007	42.064	0.127	0.127	0.000	0.000	0.000	0.000
91	A	101	ILE	0	-0.005	-0.006	36.930	0.015	0.015	0.000	0.000	0.000	0.000
92	A	102	ALA	0	0.035	0.027	38.082	0.166	0.166	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.021	-0.010	31.593	0.125	0.125	0.000	0.000	0.000	0.000
94	A	104	SER	0	0.000	-0.023	32.241	0.152	0.152	0.000	0.000	0.000	0.000
95	A	105	ASN	0	0.049	0.037	25.793	-0.466	-0.466	0.000	0.000	0.000	0.000
96	A	106	SER	0	0.025	0.002	30.040	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	107	GLY	0	0.076	0.020	32.066	-0.160	-0.160	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.822	-0.924	35.013	7.947	7.947	0.000	0.000	0.000	0.000
99	A	109	SER	0	-0.047	0.001	33.601	0.030	0.030	0.000	0.000	0.000	0.000
100	A	110	SER	0	0.062	0.044	36.076	-0.168	-0.168	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-0.817	-0.934	35.580	8.753	8.753	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.004	-0.005	35.878	-0.151	-0.151	0.000	0.000	0.000	0.000
103	A	113	THR	0	-0.013	-0.034	39.520	-0.204	-0.204	0.000	0.000	0.000	0.000
104	A	114	ALA	0	-0.022	-0.014	41.974	-0.195	-0.195	0.000	0.000	0.000	0.000
105	A	115	LEU	0	0.029	0.022	42.327	-0.182	-0.182	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.011	0.014	41.491	-0.144	-0.144	0.000	0.000	0.000	0.000
107	A	117	PRO	0	-0.016	-0.018	45.752	-0.141	-0.141	0.000	0.000	0.000	0.000
108	A	118	VAL	0	0.005	0.008	49.061	-0.158	-0.158	0.000	0.000	0.000	0.000
109	A	119	LEU	0	0.039	0.004	44.511	-0.096	-0.096	0.000	0.000	0.000	0.000
110	A	120	LYS	1	0.860	0.931	47.016	-6.823	-6.823	0.000	0.000	0.000	0.000
111	A	121	ARG	1	0.873	0.947	50.521	-6.011	-6.011	0.000	0.000	0.000	0.000
112	A	122	LEU	0	0.009	0.019	50.320	-0.133	-0.133	0.000	0.000	0.000	0.000
113	A	123	HIS	0	-0.058	-0.037	53.034	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	124	VAL	0	0.005	0.015	47.468	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	125	PRO	0	-0.039	-0.015	47.200	0.091	0.091	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.013	0.007	41.709	0.133	0.133	0.000	0.000	0.000	0.000
117	A	127	ILE	0	0.012	0.005	38.905	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	128	CYS	0	-0.049	-0.030	38.134	0.067	0.067	0.000	0.000	0.000	0.000
119	A	129	ILE	0	0.024	0.021	32.249	0.009	0.009	0.000	0.000	0.000	0.000
120	A	130	THR	0	-0.008	-0.021	32.703	0.114	0.114	0.000	0.000	0.000	0.000
121	A	131	GLY	0	0.011	0.021	29.906	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	132	ARG	1	0.881	0.926	28.065	-10.281	-10.281	0.000	0.000	0.000	0.000
123	A	133	PRO	0	0.031	0.018	33.685	-0.182	-0.182	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.840	-0.937	35.114	8.603	8.603	0.000	0.000	0.000	0.000
125	A	135	SER	0	0.003	0.004	36.053	-0.220	-0.220	0.000	0.000	0.000	0.000
126	A	136	SER	0	-0.002	-0.004	38.146	-0.240	-0.240	0.000	0.000	0.000	0.000
127	A	137	MET	0	-0.005	0.000	37.181	-0.066	-0.066	0.000	0.000	0.000	0.000
128	A	138	ALA	0	-0.021	0.001	37.866	-0.116	-0.116	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.844	0.927	39.849	-7.684	-7.684	0.000	0.000	0.000	0.000
130	A	140	ALA	0	0.018	0.014	43.146	-0.169	-0.169	0.000	0.000	0.000	0.000
131	A	141	ALA	0	-0.019	-0.011	41.557	-0.121	-0.121	0.000	0.000	0.000	0.000
132	A	142	ASP	-1	-0.871	-0.924	43.705	6.515	6.515	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.012	-0.015	41.031	-0.062	-0.062	0.000	0.000	0.000	0.000
134	A	144	HIS	0	0.024	0.027	35.396	0.279	0.279	0.000	0.000	0.000	0.000
135	A	145	LEU	0	-0.013	-0.010	34.795	-0.086	-0.086	0.000	0.000	0.000	0.000
136	A	146	CYS	0	-0.076	-0.016	32.475	0.250	0.250	0.000	0.000	0.000	0.000
137	A	147	VAL	0	0.057	0.016	28.800	0.078	0.078	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.828	0.908	28.142	-9.041	-9.041	0.000	0.000	0.000	0.000
139	A	149	VAL	0	0.004	0.009	23.379	0.074	0.074	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.006	-0.006	23.892	-0.155	-0.155	0.000	0.000	0.000	0.000
141	A	151	LYS	1	0.821	0.895	16.153	-16.091	-16.091	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.752	-0.850	18.995	14.520	14.520	0.000	0.000	0.000	0.000
143	A	153	ALA	0	0.024	0.024	13.958	0.424	0.424	0.000	0.000	0.000	0.000
144	A	154	CYS	0	-0.035	0.000	13.595	1.721	1.721	0.000	0.000	0.000	0.000
145	A	155	PRO	0	0.016	-0.002	11.365	-1.143	-1.143	0.000	0.000	0.000	0.000
146	A	156	LEU	0	-0.004	0.000	14.511	-0.635	-0.635	0.000	0.000	0.000	0.000
147	A	157	GLY	0	-0.008	-0.006	17.544	-0.800	-0.800	0.000	0.000	0.000	0.000
148	A	158	LEU	0	-0.035	-0.025	16.963	-0.498	-0.498	0.000	0.000	0.000	0.000
149	A	159	ALA	0	-0.007	-0.003	18.752	-0.397	-0.397	0.000	0.000	0.000	0.000
150	A	160	PRO	0	-0.049	-0.010	19.428	0.483	0.483	0.000	0.000	0.000	0.000
151	A	161	THR	0	-0.038	-0.045	16.559	0.155	0.155	0.000	0.000	0.000	0.000
152	A	162	SER	0	0.080	0.018	18.994	-0.294	-0.294	0.000	0.000	0.000	0.000
153	A	163	SER	0	-0.021	-0.031	20.658	-0.582	-0.582	0.000	0.000	0.000	0.000
154	A	164	THR	0	-0.055	-0.020	22.162	-0.550	-0.550	0.000	0.000	0.000	0.000
155	A	165	THR	0	-0.005	-0.030	20.018	-0.631	-0.631	0.000	0.000	0.000	0.000
156	A	166	ALA	0	0.026	0.009	23.204	-0.363	-0.363	0.000	0.000	0.000	0.000
157	A	167	THR	0	-0.044	-0.045	25.725	-0.574	-0.574	0.000	0.000	0.000	0.000
158	A	168	LEU	0	-0.031	-0.016	24.368	-0.384	-0.384	0.000	0.000	0.000	0.000
159	A	169	VAL	0	0.014	0.012	25.290	-0.360	-0.360	0.000	0.000	0.000	0.000
160	A	170	MET	0	0.016	0.018	28.184	-0.444	-0.444	0.000	0.000	0.000	0.000
161	A	171	GLY	0	0.023	-0.015	30.950	-0.378	-0.378	0.000	0.000	0.000	0.000
162	A	172	ASP	-1	-0.806	-0.896	30.113	10.315	10.315	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.010	0.001	32.176	-0.291	-0.291	0.000	0.000	0.000	0.000
164	A	174	LEU	0	0.022	0.001	33.841	-0.302	-0.302	0.000	0.000	0.000	0.000
165	A	175	ALA	0	-0.018	0.000	35.566	-0.284	-0.284	0.000	0.000	0.000	0.000
166	A	176	VAL	0	-0.005	-0.017	34.695	-0.258	-0.258	0.000	0.000	0.000	0.000
167	A	177	ALA	0	-0.017	0.001	37.464	-0.205	-0.205	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.004	-0.007	39.606	-0.226	-0.226	0.000	0.000	0.000	0.000
169	A	179	LEU	0	-0.030	0.003	39.467	-0.176	-0.176	0.000	0.000	0.000	0.000
170	A	180	LYS	1	0.949	0.963	37.151	-8.605	-8.605	0.000	0.000	0.000	0.000
171	A	181	ALA	0	-0.036	0.002	42.852	-0.148	-0.148	0.000	0.000	0.000	0.000
172	A	182	ARG	1	0.863	0.933	43.612	-7.375	-7.375	0.000	0.000	0.000	0.000
173	A	183	GLY	0	-0.017	-0.002	44.034	-0.143	-0.143	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)