FMO DATABASE

FMODB ID: 534JZ

Calculation Name: 2XBZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XBZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HUV7

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptH
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	138
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1116420.424442
FMO2-HF: Nuclear repulsion	1060361.678056
FMO2-HF: Total energy	-56058.746386
FMO2-MP2: Total energy	-56224.397086

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(B:48:GLN)

Summations of interaction energy for fragment #1(B:48:GLN)

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.
38.246	-25.282	33.494	45.946	-15.911	-0.038

Interaction energy analysis for fragmet #1(B:48:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.170

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	B	50	TRP	0	0.021	-0.016	2.246	50.229	-1.568	0.152	54.954	-3.310	-0.052
4	B	51	ARG	1	0.892	0.934	1.791	-13.595	-27.849	32.418	-7.788	-10.376	0.013
5	B	52	LEU	0	0.041	0.014	4.924	-0.667	-0.645	-0.001	-0.007	-0.014	0.000
6	B	53	LEU	0	-0.010	0.014	8.551	0.035	0.035	0.000	0.000	0.000	0.000
7	B	54	ARG	1	0.886	0.940	11.509	-0.772	-0.772	0.000	0.000	0.000	0.000
8	B	55	ASP	-1	-0.763	-0.846	15.111	0.805	0.805	0.000	0.000	0.000	0.000
9	B	56	GLU	-1	-0.918	-0.976	18.032	0.462	0.462	0.000	0.000	0.000	0.000
10	B	57	SER	0	-0.047	-0.057	21.163	-0.052	-0.052	0.000	0.000	0.000	0.000
11	B	58	ALA	0	0.005	0.004	21.440	-0.045	-0.045	0.000	0.000	0.000	0.000
12	B	59	GLN	0	-0.030	-0.014	22.256	-0.017	-0.017	0.000	0.000	0.000	0.000
13	B	60	LEU	0	-0.086	-0.023	16.956	0.012	0.012	0.000	0.000	0.000	0.000
14	B	61	ARG	1	0.970	0.979	19.749	-0.563	-0.563	0.000	0.000	0.000	0.000
15	B	62	ILE	0	0.036	0.006	14.710	0.078	0.078	0.000	0.000	0.000	0.000
16	B	63	ALA	0	0.030	0.009	16.125	0.109	0.109	0.000	0.000	0.000	0.000
17	B	64	ASP	-1	-0.840	-0.920	17.292	0.835	0.835	0.000	0.000	0.000	0.000
18	B	65	VAL	0	-0.040	-0.013	12.981	0.096	0.096	0.000	0.000	0.000	0.000
19	B	66	LEU	0	-0.025	-0.001	12.093	0.383	0.383	0.000	0.000	0.000	0.000
20	B	67	GLN	0	-0.021	-0.014	13.166	-0.017	-0.017	0.000	0.000	0.000	0.000
21	B	68	ARG	1	0.952	0.983	13.165	-1.098	-1.098	0.000	0.000	0.000	0.000
22	B	69	LYS	1	0.904	0.947	8.456	-1.660	-1.660	0.000	0.000	0.000	0.000
23	B	70	GLU	-1	-0.812	-0.923	7.124	5.069	5.069	0.000	0.000	0.000	0.000
24	B	71	GLN	0	-0.062	-0.023	9.102	-0.114	-0.114	0.000	0.000	0.000	0.000
25	B	72	PHE	0	-0.034	-0.019	6.778	-0.286	-0.286	0.000	0.000	0.000	0.000
26	B	73	ARG	1	0.942	0.965	6.372	-0.895	-0.895	0.000	0.000	0.000	0.000
27	B	74	PRO	0	-0.004	-0.012	2.418	-0.535	0.355	0.821	-0.685	-1.026	-0.002
28	B	75	LEU	0	-0.017	0.006	4.034	-0.895	-0.771	0.000	-0.033	-0.090	0.000
29	B	76	ALA	0	0.012	0.006	5.041	-0.798	-0.757	-0.001	-0.001	-0.038	0.000
30	B	77	LYS	1	0.957	0.976	7.582	-0.271	-0.271	0.000	0.000	0.000	0.000
31	B	78	ARG	1	0.950	0.975	7.231	0.804	0.804	0.000	0.000	0.000	0.000
32	B	79	SER	0	-0.014	-0.006	10.381	0.008	0.008	0.000	0.000	0.000	0.000
33	B	80	PHE	0	0.025	0.002	12.132	0.005	0.005	0.000	0.000	0.000	0.000
34	B	81	ILE	0	0.020	0.011	14.457	-0.015	-0.015	0.000	0.000	0.000	0.000
35	B	82	PHE	0	-0.013	-0.006	13.922	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	83	PRO	0	0.018	0.004	19.603	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	84	ALA	0	-0.007	-0.005	23.108	0.034	0.034	0.000	0.000	0.000	0.000
38	B	85	SER	0	0.006	0.004	22.472	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	86	PRO	0	0.021	0.012	24.132	0.012	0.012	0.000	0.000	0.000	0.000
40	B	87	GLN	0	0.038	0.049	18.272	0.082	0.082	0.000	0.000	0.000	0.000
41	B	88	ALA	0	0.011	0.002	18.859	-0.015	-0.015	0.000	0.000	0.000	0.000
42	B	89	VAL	0	-0.053	-0.025	13.378	0.079	0.079	0.000	0.000	0.000	0.000
43	B	90	TRP	0	0.039	0.023	12.370	0.051	0.051	0.000	0.000	0.000	0.000
44	B	91	LEU	0	-0.026	-0.020	8.313	0.192	0.192	0.000	0.000	0.000	0.000
45	B	92	GLN	0	-0.020	-0.008	5.002	2.326	2.453	-0.001	-0.002	-0.124	0.000
46	B	93	VAL	0	-0.015	-0.014	5.863	1.687	1.687	0.000	0.000	0.000	0.000
47	B	94	GLN	0	0.015	0.016	3.120	-2.918	-1.583	0.107	-0.490	-0.953	0.003
48	B	95	LEU	0	-0.003	0.001	5.364	-0.863	-0.879	-0.001	-0.002	0.020	0.000
49	B	96	PRO	0	-0.004	0.010	7.417	-0.160	-0.160	0.000	0.000	0.000	0.000
50	B	97	ALA	0	0.054	0.025	9.233	0.223	0.223	0.000	0.000	0.000	0.000
51	B	98	GLN	0	-0.036	-0.035	11.544	-0.104	-0.104	0.000	0.000	0.000	0.000
52	B	99	LYS	1	0.947	0.972	15.212	0.471	0.471	0.000	0.000	0.000	0.000
53	B	100	VAL	0	0.014	0.010	18.146	0.002	0.002	0.000	0.000	0.000	0.000
54	B	101	PRO	0	0.034	0.022	18.687	0.029	0.029	0.000	0.000	0.000	0.000
55	B	102	SER	0	-0.039	-0.014	16.340	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	103	TRP	0	0.074	0.037	17.762	0.041	0.041	0.000	0.000	0.000	0.000
57	B	104	LEU	0	-0.017	0.003	12.257	0.009	0.009	0.000	0.000	0.000	0.000
58	B	105	TRP	0	0.000	-0.003	15.494	-0.031	-0.031	0.000	0.000	0.000	0.000
59	B	106	ILE	0	0.002	-0.020	14.677	0.061	0.061	0.000	0.000	0.000	0.000
60	B	107	PHE	0	-0.018	-0.001	17.193	-0.040	-0.040	0.000	0.000	0.000	0.000
61	B	108	ALA	0	-0.003	-0.013	18.834	0.014	0.014	0.000	0.000	0.000	0.000
62	B	109	PRO	0	0.019	0.033	20.372	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	110	ARG	1	0.933	0.940	23.269	-0.209	-0.209	0.000	0.000	0.000	0.000
64	B	111	VAL	0	-0.022	0.009	19.612	0.014	0.014	0.000	0.000	0.000	0.000
65	B	112	GLN	0	0.041	0.027	22.986	0.004	0.004	0.000	0.000	0.000	0.000
66	B	113	TYR	0	-0.007	-0.001	23.454	-0.024	-0.024	0.000	0.000	0.000	0.000
67	B	114	LEU	0	0.009	0.004	17.950	0.052	0.052	0.000	0.000	0.000	0.000
68	B	115	ASP	-1	-0.835	-0.895	18.936	0.605	0.605	0.000	0.000	0.000	0.000
69	B	116	TYR	0	-0.016	-0.012	14.724	0.160	0.160	0.000	0.000	0.000	0.000
70	B	117	TYR	0	0.063	0.005	14.903	-0.138	-0.138	0.000	0.000	0.000	0.000
71	B	118	LEU	0	-0.035	0.003	13.521	0.214	0.214	0.000	0.000	0.000	0.000
72	B	119	VAL	0	-0.022	-0.024	12.018	-0.102	-0.102	0.000	0.000	0.000	0.000
73	B	120	GLN	0	-0.009	-0.012	12.208	0.038	0.038	0.000	0.000	0.000	0.000
74	B	121	ASP	-1	-0.843	-0.919	12.795	0.325	0.325	0.000	0.000	0.000	0.000
75	B	122	GLY	0	-0.078	-0.034	13.242	-0.011	-0.011	0.000	0.000	0.000	0.000
76	B	123	GLN	0	-0.016	-0.005	14.391	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	124	LEU	0	-0.010	-0.006	16.143	0.098	0.098	0.000	0.000	0.000	0.000
78	B	125	VAL	0	0.014	0.015	17.231	-0.076	-0.076	0.000	0.000	0.000	0.000
79	B	126	ARG	1	0.906	0.944	18.217	-0.486	-0.486	0.000	0.000	0.000	0.000
80	B	127	ASP	-1	-0.855	-0.929	18.423	0.684	0.684	0.000	0.000	0.000	0.000
81	B	128	GLN	0	0.024	0.030	20.151	-0.077	-0.077	0.000	0.000	0.000	0.000
82	B	129	HIS	1	0.804	0.877	21.101	-0.545	-0.545	0.000	0.000	0.000	0.000
83	B	130	THR	0	0.006	0.005	22.615	-0.050	-0.050	0.000	0.000	0.000	0.000
84	B	131	GLY	0	0.030	0.020	23.746	0.037	0.037	0.000	0.000	0.000	0.000
85	B	132	GLU	-1	-0.867	-0.953	24.521	0.264	0.264	0.000	0.000	0.000	0.000
86	B	133	SER	0	-0.073	-0.032	27.424	-0.024	-0.024	0.000	0.000	0.000	0.000
87	B	134	ARG	1	0.784	0.873	23.400	-0.514	-0.514	0.000	0.000	0.000	0.000
88	B	135	PRO	0	0.024	0.020	29.457	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	136	PHE	0	0.008	0.009	25.557	0.029	0.029	0.000	0.000	0.000	0.000
90	B	137	GLN	0	0.025	0.014	21.966	-0.027	-0.027	0.000	0.000	0.000	0.000
91	B	138	GLU	-1	-0.915	-0.956	26.730	0.239	0.239	0.000	0.000	0.000	0.000
92	B	139	ARG	1	0.836	0.906	24.177	-0.253	-0.253	0.000	0.000	0.000	0.000
93	B	140	PRO	0	0.043	0.033	28.076	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	141	LEU	0	0.054	0.029	31.283	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	142	PRO	0	0.015	0.010	31.952	0.017	0.017	0.000	0.000	0.000	0.000
96	B	143	SER	0	0.008	0.013	29.520	-0.015	-0.015	0.000	0.000	0.000	0.000
97	B	144	ARG	1	0.902	0.947	31.312	-0.140	-0.140	0.000	0.000	0.000	0.000
98	B	145	SER	0	0.020	0.000	34.072	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	146	TYR	0	-0.040	-0.014	34.802	0.002	0.002	0.000	0.000	0.000	0.000
100	B	147	LEU	0	0.011	0.009	32.009	0.000	0.000	0.000	0.000	0.000	0.000
101	B	148	PHE	0	-0.010	-0.021	35.831	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	149	SER	0	0.001	0.003	34.948	0.002	0.002	0.000	0.000	0.000	0.000
103	B	150	LEU	0	0.025	0.013	36.926	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	151	PRO	0	-0.019	0.005	38.775	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	152	VAL	0	0.038	0.014	37.762	0.003	0.003	0.000	0.000	0.000	0.000
106	B	153	ASP	-1	-0.859	-0.946	40.508	-0.038	-0.038	0.000	0.000	0.000	0.000
107	B	154	GLY	0	-0.023	-0.010	43.340	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	155	LYS	1	0.858	0.931	46.245	0.031	0.031	0.000	0.000	0.000	0.000
109	B	156	PRO	0	-0.007	-0.001	47.178	0.002	0.002	0.000	0.000	0.000	0.000
110	B	157	MET	0	0.048	0.033	43.205	0.000	0.000	0.000	0.000	0.000	0.000
111	B	158	THR	0	-0.058	-0.034	48.597	0.002	0.002	0.000	0.000	0.000	0.000
112	B	159	LEU	0	0.015	0.013	43.985	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	160	TYR	0	0.022	0.008	47.650	0.001	0.001	0.000	0.000	0.000	0.000
114	B	161	VAL	0	0.032	0.013	44.896	0.000	0.000	0.000	0.000	0.000	0.000
115	B	162	ARG	1	0.937	0.985	47.622	-0.033	-0.033	0.000	0.000	0.000	0.000
116	B	163	MET	0	0.022	0.007	46.528	0.004	0.004	0.000	0.000	0.000	0.000
117	B	164	THR	0	-0.027	-0.035	48.515	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	165	SER	0	-0.011	-0.005	48.381	0.004	0.004	0.000	0.000	0.000	0.000
119	B	166	ASN	0	0.021	0.009	49.837	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	167	HIS	0	0.016	0.025	46.936	0.001	0.001	0.000	0.000	0.000	0.000
121	B	168	PRO	0	0.007	-0.012	49.915	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	169	LEU	0	0.002	0.000	48.695	0.003	0.003	0.000	0.000	0.000	0.000
123	B	170	MET	0	-0.044	-0.006	44.196	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	171	ALA	0	-0.005	-0.012	44.509	0.002	0.002	0.000	0.000	0.000	0.000
125	B	172	TRP	0	0.017	0.015	42.136	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	173	PHE	0	-0.066	-0.049	41.809	0.002	0.002	0.000	0.000	0.000	0.000
127	B	174	ASP	-1	-0.841	-0.908	41.022	0.048	0.048	0.000	0.000	0.000	0.000
128	B	175	GLN	0	-0.097	-0.041	40.502	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	176	ILE	0	-0.021	-0.010	34.502	0.003	0.003	0.000	0.000	0.000	0.000
130	B	177	ASP	-1	-0.843	-0.928	35.239	0.034	0.034	0.000	0.000	0.000	0.000
131	B	178	GLU	-1	-0.939	-0.988	29.891	0.005	0.005	0.000	0.000	0.000	0.000
132	B	179	ALA	0	0.020	0.001	30.276	0.015	0.015	0.000	0.000	0.000	0.000
133	B	180	GLY	0	0.020	0.019	31.028	0.017	0.017	0.000	0.000	0.000	0.000
134	B	181	LEU	0	-0.068	-0.025	29.763	0.012	0.012	0.000	0.000	0.000	0.000
135	B	182	VAL	0	-0.079	-0.032	25.617	0.018	0.018	0.000	0.000	0.000	0.000
136	B	183	GLY	0	-0.021	-0.003	27.166	0.028	0.028	0.000	0.000	0.000	0.000
137	B	184	LEU	0	-0.024	-0.024	28.324	-0.010	-0.010	0.000	0.000	0.000	0.000
138	B	185	GLU	-1	-0.940	-0.964	22.155	0.292	0.292	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:48:GLN)