FMO DATABASE

FMODB ID: R9R48

Calculation Name: 1XHN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XHN

Chain ID: A

ChEMBL ID:

UniProt ID: O75629

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	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1729823.146666
FMO2-HF: Nuclear repulsion	1662905.760279
FMO2-HF: Total energy	-66917.386386
FMO2-MP2: Total energy	-67112.771686

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:GLY)

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

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.
1.514	3.367	-0.005	-0.956	-0.892	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.031

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	LEU	0	0.023	0.015	3.859	-0.022	1.585	-0.017	-0.899	-0.691	0.003
4	A	14	PRO	0	-0.033	-0.006	6.338	0.133	0.133	0.000	0.000	0.000	0.000
5	A	15	PRO	0	0.023	0.000	8.703	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	16	ARG	1	0.828	0.927	12.359	0.816	0.816	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-1.000	-1.006	14.637	-0.179	-0.179	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.702	-0.867	13.522	-0.138	-0.138	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.018	-0.001	13.632	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	20	ALA	0	0.051	0.040	14.774	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.930	0.956	8.482	0.152	0.152	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.041	-0.010	9.809	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	23	ALA	0	0.028	0.011	10.673	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	24	ARG	1	0.818	0.907	10.547	-0.248	-0.248	0.000	0.000	0.000	0.000
15	A	25	PHE	0	-0.015	-0.013	3.499	-0.046	0.200	0.012	-0.057	-0.201	0.000
16	A	26	VAL	0	0.005	-0.008	7.790	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	27	THR	0	0.004	-0.004	10.421	0.006	0.006	0.000	0.000	0.000	0.000
18	A	28	HIS	0	-0.072	-0.033	6.305	0.385	0.385	0.000	0.000	0.000	0.000
19	A	29	VAL	0	-0.059	-0.032	5.442	0.057	0.057	0.000	0.000	0.000	0.000
20	A	30	SER	0	-0.025	-0.014	8.172	-0.093	-0.093	0.000	0.000	0.000	0.000
21	A	31	ASP	-1	-0.848	-0.908	12.005	0.143	0.143	0.000	0.000	0.000	0.000
22	A	32	TRP	0	-0.007	-0.019	14.052	0.023	0.023	0.000	0.000	0.000	0.000
23	A	33	GLY	0	0.040	0.023	16.267	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	34	ALA	0	-0.014	0.006	18.885	0.020	0.020	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.001	-0.004	22.426	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	36	ALA	0	0.007	0.007	24.766	0.003	0.003	0.000	0.000	0.000	0.000
27	A	37	THR	0	0.039	0.006	27.826	0.009	0.009	0.000	0.000	0.000	0.000
28	A	38	ILE	0	0.008	-0.002	30.964	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	39	SER	0	-0.013	-0.001	34.798	0.006	0.006	0.000	0.000	0.000	0.000
30	A	40	THR	0	0.022	-0.001	36.752	0.002	0.002	0.000	0.000	0.000	0.000
31	A	41	LEU	0	0.006	0.002	37.449	0.003	0.003	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.783	-0.889	40.658	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.026	-0.017	42.886	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	44	VAL	0	-0.088	-0.049	38.292	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.870	0.930	40.073	0.014	0.014	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.010	0.006	39.690	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	47	ARG	1	0.913	0.973	37.863	0.045	0.045	0.000	0.000	0.000	0.000
38	A	48	PRO	0	0.020	0.009	32.798	0.003	0.003	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.027	-0.021	31.104	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	50	ALA	0	-0.005	-0.008	27.450	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.819	-0.861	27.010	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	52	VAL	0	-0.023	-0.018	22.019	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	53	LEU	0	-0.021	-0.007	22.162	0.015	0.015	0.000	0.000	0.000	0.000
44	A	54	SER	0	0.012	0.001	19.013	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	55	LEU	0	-0.069	-0.026	15.302	0.009	0.009	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.003	-0.030	14.881	0.023	0.023	0.000	0.000	0.000	0.000
47	A	57	ASP	-1	-0.743	-0.841	12.088	0.343	0.343	0.000	0.000	0.000	0.000
48	A	58	GLY	0	0.055	0.049	13.600	0.026	0.026	0.000	0.000	0.000	0.000
49	A	59	PRO	0	-0.013	0.002	12.796	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.006	-0.019	8.129	0.059	0.059	0.000	0.000	0.000	0.000
51	A	61	GLY	0	-0.003	0.010	8.012	0.135	0.135	0.000	0.000	0.000	0.000
52	A	62	ALA	0	-0.040	-0.022	8.958	-0.123	-0.123	0.000	0.000	0.000	0.000
53	A	63	GLY	0	0.008	0.008	10.011	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.001	-0.022	11.077	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.047	0.012	13.365	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	66	VAL	0	-0.022	0.003	14.482	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	67	PRO	0	-0.011	0.000	17.520	0.021	0.021	0.000	0.000	0.000	0.000
58	A	68	TYR	0	-0.010	-0.027	18.118	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	69	PHE	0	0.023	-0.009	19.782	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	70	TYR	0	-0.004	-0.015	22.447	0.014	0.014	0.000	0.000	0.000	0.000
61	A	71	LEU	0	0.012	0.007	24.923	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	72	SER	0	0.013	-0.018	28.033	0.005	0.005	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.010	-0.018	31.742	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	74	LEU	0	-0.038	-0.007	34.390	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	75	GLN	0	0.020	0.017	27.140	0.003	0.003	0.000	0.000	0.000	0.000
66	A	76	LEU	0	0.065	0.027	32.550	0.001	0.001	0.000	0.000	0.000	0.000
67	A	77	SER	0	0.005	-0.036	29.013	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	78	VAL	0	-0.048	-0.010	30.353	0.002	0.002	0.000	0.000	0.000	0.000
69	A	79	SER	0	0.039	0.016	32.399	0.002	0.002	0.000	0.000	0.000	0.000
70	A	80	ASN	0	-0.023	-0.017	32.816	0.002	0.002	0.000	0.000	0.000	0.000
71	A	81	LEU	0	-0.021	-0.009	28.591	0.000	0.000	0.000	0.000	0.000	0.000
72	A	82	GLN	0	-0.086	-0.030	33.193	0.007	0.007	0.000	0.000	0.000	0.000
73	A	83	GLU	-1	-0.914	-0.955	36.428	0.003	0.003	0.000	0.000	0.000	0.000
74	A	84	ASN	0	-0.029	-0.030	35.091	0.001	0.001	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.039	0.035	31.956	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.038	-0.015	30.433	0.003	0.003	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.001	-0.001	27.186	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	88	THR	0	-0.063	-0.037	24.094	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	89	LEU	0	0.004	0.031	18.175	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	90	THR	0	-0.060	-0.026	20.015	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	91	MET	0	0.018	0.019	14.991	0.024	0.024	0.000	0.000	0.000	0.000
82	A	92	THR	0	0.045	0.011	15.425	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	93	LEU	0	0.049	0.027	9.565	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	94	ALA	0	0.012	-0.009	12.857	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	95	GLN	0	-0.055	-0.019	13.989	0.022	0.022	0.000	0.000	0.000	0.000
86	A	96	THR	0	0.012	0.005	9.540	-0.071	-0.071	0.000	0.000	0.000	0.000
87	A	97	ASN	0	0.011	-0.016	12.135	0.065	0.065	0.000	0.000	0.000	0.000
88	A	98	PHE	0	0.013	0.009	8.730	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	99	CYS	0	-0.092	-0.009	11.517	-0.146	-0.146	0.000	0.000	0.000	0.000
90	A	100	LYS	1	1.023	1.010	14.974	0.390	0.390	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.849	0.936	11.227	1.114	1.114	0.000	0.000	0.000	0.000
92	A	102	HIS	0	-0.029	-0.023	10.601	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	103	GLY	0	0.008	0.022	16.188	0.041	0.041	0.000	0.000	0.000	0.000
94	A	104	PHE	0	-0.059	-0.034	13.704	0.023	0.023	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.809	-0.919	18.786	-0.296	-0.296	0.000	0.000	0.000	0.000
96	A	106	PRO	0	-0.025	-0.046	19.162	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	107	GLN	0	-0.006	0.017	20.245	0.015	0.015	0.000	0.000	0.000	0.000
98	A	108	SER	0	-0.007	0.006	20.620	0.013	0.013	0.000	0.000	0.000	0.000
99	A	109	PRO	0	0.039	0.021	19.330	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	110	LEU	0	-0.008	-0.009	16.846	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	112	VAL	0	0.020	0.010	12.558	0.048	0.048	0.000	0.000	0.000	0.000
102	A	113	HIS	0	0.000	0.003	14.737	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	114	ILE	0	-0.006	-0.001	14.143	0.005	0.005	0.000	0.000	0.000	0.000
104	A	115	MET	0	-0.037	-0.016	17.716	0.003	0.003	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.027	0.018	16.585	0.006	0.006	0.000	0.000	0.000	0.000
106	A	117	SER	0	0.009	-0.012	21.083	0.009	0.009	0.000	0.000	0.000	0.000
107	A	118	GLY	0	0.080	0.048	24.820	0.006	0.006	0.000	0.000	0.000	0.000
108	A	119	THR	0	0.009	0.010	26.925	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.010	0.005	25.343	0.008	0.008	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.003	0.011	27.376	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	122	LYS	1	0.903	0.952	27.738	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	123	VAL	0	-0.030	0.001	24.681	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	124	ASN	0	0.032	0.021	27.644	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.878	-0.948	28.644	0.107	0.107	0.000	0.000	0.000	0.000
115	A	126	THR	0	-0.014	-0.019	28.912	0.008	0.008	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.780	-0.859	22.931	0.152	0.152	0.000	0.000	0.000	0.000
117	A	128	MET	0	-0.013	-0.005	24.377	0.010	0.010	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.792	-0.879	25.247	0.206	0.206	0.000	0.000	0.000	0.000
119	A	130	ILE	0	0.063	0.032	18.446	0.018	0.018	0.000	0.000	0.000	0.000
120	A	131	ALA	0	0.033	0.037	20.202	0.024	0.024	0.000	0.000	0.000	0.000
121	A	132	LYS	1	0.817	0.894	20.914	-0.195	-0.195	0.000	0.000	0.000	0.000
122	A	133	HIS	0	-0.025	-0.014	18.160	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	134	SER	0	-0.018	-0.027	16.657	0.042	0.042	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.031	0.005	16.595	0.009	0.009	0.000	0.000	0.000	0.000
125	A	136	PHE	0	0.009	-0.013	18.914	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	137	ILE	0	-0.057	-0.013	14.788	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.825	0.899	11.685	-0.246	-0.246	0.000	0.000	0.000	0.000
128	A	139	HIS	0	0.017	0.004	15.335	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	140	PRO	0	-0.037	-0.022	17.694	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.830	-0.909	20.665	0.035	0.035	0.000	0.000	0.000	0.000
131	A	142	MET	0	0.002	0.023	21.073	0.000	0.000	0.000	0.000	0.000	0.000
132	A	143	LYS	1	0.814	0.922	21.361	-0.205	-0.205	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.062	-0.040	26.309	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	145	TRP	0	-0.035	-0.021	23.910	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	146	PRO	0	0.010	0.007	29.425	0.004	0.004	0.000	0.000	0.000	0.000
136	A	147	SER	0	0.062	0.020	33.259	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	148	SER	0	0.013	0.009	34.572	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	149	HIS	1	0.878	0.940	32.737	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	150	ASN	0	-0.010	0.013	34.286	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	TRP	0	0.031	0.011	28.633	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	152	PHE	0	-0.012	-0.011	29.592	0.004	0.004	0.000	0.000	0.000	0.000
142	A	153	PHE	0	0.037	0.028	23.860	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.012	-0.016	25.207	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.871	0.918	22.801	-0.097	-0.097	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.016	0.001	21.097	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	157	ASN	0	-0.053	-0.036	22.420	0.020	0.020	0.000	0.000	0.000	0.000
147	A	158	ILE	0	-0.015	-0.014	18.845	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.007	-0.018	23.338	0.010	0.010	0.000	0.000	0.000	0.000
149	A	160	ASN	0	-0.041	-0.015	24.644	0.003	0.003	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.009	0.014	18.107	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	TRP	0	-0.016	0.000	21.028	0.004	0.004	0.000	0.000	0.000	0.000
152	A	163	VAL	0	0.003	0.000	15.886	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	164	LEU	0	-0.008	0.007	18.201	0.019	0.019	0.000	0.000	0.000	0.000
154	A	165	ASP	-1	-0.760	-0.880	14.810	-0.450	-0.450	0.000	0.000	0.000	0.000
155	A	166	TYR	0	0.011	0.008	16.485	-0.079	-0.079	0.000	0.000	0.000	0.000
156	A	167	PHE	0	0.011	-0.001	19.262	0.028	0.028	0.000	0.000	0.000	0.000
157	A	168	GLY	0	0.009	0.002	23.048	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	169	GLY	0	0.007	0.007	23.899	0.022	0.022	0.000	0.000	0.000	0.000
159	A	170	PRO	0	-0.029	-0.026	22.562	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	171	LYS	1	0.808	0.908	17.390	0.358	0.358	0.000	0.000	0.000	0.000
161	A	172	ILE	0	0.002	-0.006	21.330	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.027	-0.013	17.844	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	174	THR	0	-0.022	-0.041	21.100	0.012	0.012	0.000	0.000	0.000	0.000
164	A	175	PRO	0	0.011	0.000	20.615	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.833	-0.924	20.094	0.032	0.032	0.000	0.000	0.000	0.000
166	A	177	GLU	-1	-0.836	-0.872	19.002	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	178	TYR	0	-0.043	-0.026	14.456	0.003	0.003	0.000	0.000	0.000	0.000
168	A	179	TYR	0	-0.023	-0.033	15.378	0.020	0.020	0.000	0.000	0.000	0.000
169	A	180	ASN	0	-0.076	-0.046	16.903	0.053	0.053	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.049	0.000	11.465	0.019	0.019	0.000	0.000	0.000	0.000
171	A	182	THR	0	-0.006	0.002	9.894	0.016	0.016	0.000	0.000	0.000	0.000

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