FMO DATABASE

FMODB ID: 9GR62

Calculation Name: 4HBR-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4HBR

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2023-03-14

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	OptHSide
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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1255710.165993
FMO2-HF: Nuclear repulsion	1200395.691302
FMO2-HF: Total energy	-55314.47469
FMO2-MP2: Total energy	-55475.862037

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-10.341	-5.645	3.659	-4.631	-3.724	-0.023

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.026

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	23	TYR	0	-0.048	-0.031	3.813	-2.020	0.348	-0.016	-1.535	-0.818	0.008
4	A	24	ALA	0	0.058	0.016	6.905	-0.029	-0.029	0.000	0.000	0.000	0.000
5	A	25	PRO	0	-0.005	0.020	8.638	0.108	0.108	0.000	0.000	0.000	0.000
6	A	26	ASP	-1	-0.843	-0.927	10.824	-0.653	-0.653	0.000	0.000	0.000	0.000
7	A	27	SER	0	-0.019	-0.015	11.820	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	28	VAL	0	0.049	0.019	11.015	0.052	0.052	0.000	0.000	0.000	0.000
9	A	29	GLN	0	-0.010	-0.007	6.031	-0.292	-0.292	0.000	0.000	0.000	0.000
10	A	30	ILE	0	-0.055	-0.028	9.865	0.123	0.123	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.012	-0.006	13.173	0.077	0.077	0.000	0.000	0.000	0.000
12	A	32	LEU	0	0.004	0.009	8.785	0.079	0.079	0.000	0.000	0.000	0.000
13	A	33	LYS	1	0.885	0.944	11.411	0.250	0.250	0.000	0.000	0.000	0.000
14	A	34	LYS	1	0.917	0.952	12.990	0.381	0.381	0.000	0.000	0.000	0.000
15	A	35	MET	0	-0.055	-0.016	15.737	0.063	0.063	0.000	0.000	0.000	0.000
16	A	36	TYR	0	0.049	0.022	12.976	0.033	0.033	0.000	0.000	0.000	0.000
17	A	37	PRO	0	0.022	0.018	13.126	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	38	THR	0	-0.004	-0.007	13.978	0.030	0.030	0.000	0.000	0.000	0.000
19	A	39	ALA	0	0.001	0.024	9.854	0.080	0.080	0.000	0.000	0.000	0.000
20	A	40	ALA	0	-0.020	-0.019	8.340	0.038	0.038	0.000	0.000	0.000	0.000
21	A	41	GLY	0	-0.013	-0.007	5.246	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	42	ILE	0	-0.028	-0.003	4.521	-0.241	-0.047	-0.001	-0.084	-0.108	0.000
23	A	43	ALA	0	0.011	0.011	2.127	-8.635	-7.517	3.671	-2.573	-2.217	-0.032
24	A	44	TRP	0	0.004	-0.011	3.451	2.183	3.199	0.005	-0.439	-0.581	0.001
25	A	45	SER	0	-0.017	-0.012	5.667	0.111	0.111	0.000	0.000	0.000	0.000
26	A	46	GLN	0	0.026	0.010	8.714	0.088	0.088	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.753	-0.857	12.256	-0.534	-0.534	0.000	0.000	0.000	0.000
28	A	48	LYS	1	0.850	0.916	15.507	0.528	0.528	0.000	0.000	0.000	0.000
29	A	49	ALA	0	-0.015	-0.008	17.298	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	50	TYR	0	0.002	-0.001	15.865	0.015	0.015	0.000	0.000	0.000	0.000
31	A	51	TYR	0	0.003	-0.003	10.259	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	52	VAL	0	-0.019	-0.021	10.586	0.154	0.154	0.000	0.000	0.000	0.000
33	A	53	ALA	0	-0.027	-0.002	7.511	-0.534	-0.534	0.000	0.000	0.000	0.000
34	A	54	ASP	-1	-0.874	-0.950	6.959	-0.636	-0.636	0.000	0.000	0.000	0.000
35	A	55	PHE	0	0.016	-0.010	6.677	-0.393	-0.393	0.000	0.000	0.000	0.000
36	A	56	VAL	0	0.069	0.050	8.960	0.087	0.087	0.000	0.000	0.000	0.000
37	A	57	MET	0	-0.086	-0.048	12.253	0.053	0.053	0.000	0.000	0.000	0.000
38	A	58	ASN	0	-0.044	-0.032	14.944	0.023	0.023	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.009	0.009	16.920	0.011	0.011	0.000	0.000	0.000	0.000
40	A	60	PHE	0	0.025	0.024	17.180	0.005	0.005	0.000	0.000	0.000	0.000
41	A	61	ASP	-1	-0.843	-0.911	13.467	-0.346	-0.346	0.000	0.000	0.000	0.000
42	A	62	THR	0	-0.071	-0.048	12.626	0.052	0.052	0.000	0.000	0.000	0.000
43	A	63	ARG	1	0.823	0.905	11.384	0.482	0.482	0.000	0.000	0.000	0.000
44	A	64	VAL	0	-0.042	-0.031	11.817	0.168	0.168	0.000	0.000	0.000	0.000
45	A	65	TRP	0	-0.041	-0.020	12.318	-0.214	-0.214	0.000	0.000	0.000	0.000
46	A	66	PHE	0	0.020	-0.015	11.812	0.108	0.108	0.000	0.000	0.000	0.000
47	A	67	THR	0	-0.004	-0.023	15.457	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	68	PRO	0	-0.004	-0.027	15.733	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.949	-0.955	16.771	-0.424	-0.424	0.000	0.000	0.000	0.000
50	A	70	ALA	0	-0.085	-0.041	15.715	0.027	0.027	0.000	0.000	0.000	0.000
51	A	71	GLU	-1	-0.838	-0.881	16.641	-0.369	-0.369	0.000	0.000	0.000	0.000
52	A	72	TRP	0	-0.036	-0.020	17.045	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	73	VAL	0	0.015	-0.003	18.039	0.057	0.057	0.000	0.000	0.000	0.000
54	A	74	MET	0	-0.032	-0.006	18.093	0.067	0.067	0.000	0.000	0.000	0.000
55	A	75	LYS	1	0.880	0.954	16.650	0.343	0.343	0.000	0.000	0.000	0.000
56	A	76	GLN	0	0.010	-0.016	16.346	0.039	0.039	0.000	0.000	0.000	0.000
57	A	77	THR	0	0.021	0.014	16.214	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.772	-0.844	16.666	-0.376	-0.376	0.000	0.000	0.000	0.000
59	A	79	TRP	0	0.034	0.007	19.088	0.010	0.010	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.944	-0.954	19.885	-0.114	-0.114	0.000	0.000	0.000	0.000
61	A	81	THR	0	-0.051	-0.057	23.056	0.009	0.009	0.000	0.000	0.000	0.000
62	A	82	LEU	0	-0.037	-0.041	26.725	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	83	ASP	-1	-0.891	-0.926	28.575	-0.083	-0.083	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.878	-0.938	24.937	-0.123	-0.123	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.095	-0.025	27.712	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	86	PRO	0	0.000	-0.004	29.288	0.011	0.011	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.062	0.016	32.435	0.001	0.001	0.000	0.000	0.000	0.000
68	A	88	ALA	0	-0.042	-0.015	35.839	0.003	0.003	0.000	0.000	0.000	0.000
69	A	89	VAL	0	0.016	0.009	30.732	0.002	0.002	0.000	0.000	0.000	0.000
70	A	90	PHE	0	0.000	0.017	33.097	0.002	0.002	0.000	0.000	0.000	0.000
71	A	91	ASN	0	-0.002	-0.017	34.731	0.006	0.006	0.000	0.000	0.000	0.000
72	A	92	ALA	0	-0.005	0.010	36.189	0.004	0.004	0.000	0.000	0.000	0.000
73	A	93	PHE	0	0.029	0.000	32.403	0.001	0.001	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.000	0.003	35.712	0.004	0.004	0.000	0.000	0.000	0.000
75	A	95	ALA	0	-0.025	-0.005	38.356	0.005	0.005	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.055	-0.026	37.009	0.000	0.000	0.000	0.000	0.000	0.000
77	A	97	GLU	-1	-0.899	-0.944	38.246	-0.087	-0.087	0.000	0.000	0.000	0.000
78	A	98	PHE	0	-0.026	-0.036	34.382	0.001	0.001	0.000	0.000	0.000	0.000
79	A	99	SER	0	-0.024	0.011	35.528	0.001	0.001	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.842	-0.903	36.958	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	101	GLY	0	-0.042	-0.021	34.493	0.004	0.004	0.000	0.000	0.000	0.000
82	A	102	VAL	0	-0.028	-0.021	29.588	0.002	0.002	0.000	0.000	0.000	0.000
83	A	103	VAL	0	0.005	-0.003	27.194	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	104	GLN	0	-0.043	-0.030	24.899	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	105	ASN	0	0.052	0.014	19.678	0.012	0.012	0.000	0.000	0.000	0.000
86	A	106	VAL	0	-0.023	-0.001	22.903	0.009	0.009	0.000	0.000	0.000	0.000
87	A	107	THR	0	-0.002	-0.010	19.472	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	108	TRP	0	-0.005	0.009	21.590	0.024	0.024	0.000	0.000	0.000	0.000
89	A	109	VAL	0	-0.011	-0.014	20.958	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	110	GLN	0	-0.025	-0.022	21.093	0.020	0.020	0.000	0.000	0.000	0.000
91	A	111	PHE	0	0.046	0.003	21.374	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	112	PRO	0	-0.047	-0.010	21.928	0.022	0.022	0.000	0.000	0.000	0.000
93	A	113	GLU	-1	-0.914	-0.962	24.388	-0.220	-0.220	0.000	0.000	0.000	0.000
94	A	114	TRP	0	-0.066	-0.019	25.157	0.013	0.013	0.000	0.000	0.000	0.000
95	A	115	GLN	0	0.019	-0.002	27.687	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	116	PRO	0	-0.017	0.002	25.971	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	117	ILE	0	-0.037	-0.027	25.739	0.019	0.019	0.000	0.000	0.000	0.000
98	A	118	VAL	0	0.013	0.018	25.496	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	119	ALA	0	-0.026	-0.012	23.795	0.011	0.011	0.000	0.000	0.000	0.000
100	A	120	ILE	0	0.021	0.017	25.153	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	121	GLN	0	-0.014	-0.009	21.979	0.016	0.016	0.000	0.000	0.000	0.000
102	A	122	VAL	0	0.013	0.013	26.802	0.008	0.008	0.000	0.000	0.000	0.000
103	A	123	GLY	0	0.008	0.004	29.848	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	124	LYS	1	0.835	0.891	31.131	0.083	0.083	0.000	0.000	0.000	0.000
105	A	125	PRO	0	0.040	0.007	33.337	0.000	0.000	0.000	0.000	0.000	0.000
106	A	126	ASN	0	-0.009	-0.011	34.719	0.004	0.004	0.000	0.000	0.000	0.000
107	A	127	MET	0	-0.018	0.009	37.096	0.000	0.000	0.000	0.000	0.000	0.000
108	A	128	GLN	0	-0.027	-0.004	34.301	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	129	MET	0	0.004	0.024	32.896	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	130	LYS	1	0.863	0.933	23.956	0.179	0.179	0.000	0.000	0.000	0.000
111	A	131	TYR	0	-0.010	-0.021	30.371	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	132	GLN	0	0.035	0.013	24.251	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	133	ILE	0	-0.021	-0.001	28.595	0.004	0.004	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.024	0.005	26.114	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	135	PHE	0	0.052	0.013	29.543	0.014	0.014	0.000	0.000	0.000	0.000
116	A	136	THR	0	0.066	0.042	30.135	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	137	PRO	0	0.037	-0.001	30.164	0.009	0.009	0.000	0.000	0.000	0.000
118	A	138	LYS	1	0.917	0.952	32.461	0.111	0.111	0.000	0.000	0.000	0.000
119	A	139	GLY	0	0.029	0.016	34.722	0.008	0.008	0.000	0.000	0.000	0.000
120	A	140	GLU	-1	-0.995	-0.983	35.916	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	141	VAL	0	0.026	0.007	34.364	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	142	LEU	0	0.008	0.007	30.419	0.002	0.002	0.000	0.000	0.000	0.000
123	A	143	ARG	1	0.892	0.935	30.457	0.162	0.162	0.000	0.000	0.000	0.000
124	A	144	GLN	0	0.029	0.020	31.966	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	145	GLN	0	-0.027	-0.016	26.654	0.001	0.001	0.000	0.000	0.000	0.000
126	A	146	ASN	0	0.045	0.027	31.063	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	147	ILE	0	-0.014	-0.016	25.392	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.048	0.000	27.095	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	149	ASN	0	-0.074	-0.030	26.753	0.002	0.002	0.000	0.000	0.000	0.000
130	A	150	ALA	0	0.005	0.028	25.375	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	151	TYR	0	0.019	-0.011	19.928	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	152	ASN	0	-0.022	-0.019	17.291	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	153	THR	0	0.004	-0.007	19.429	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	154	LEU	0	0.023	0.033	19.281	0.028	0.028	0.000	0.000	0.000	0.000
135	A	155	GLY	0	0.075	0.066	18.064	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	156	ALA	0	0.014	-0.018	18.506	0.051	0.051	0.000	0.000	0.000	0.000
137	A	157	SER	0	-0.049	-0.028	20.211	0.021	0.021	0.000	0.000	0.000	0.000
138	A	158	THR	0	-0.096	-0.043	22.738	0.031	0.031	0.000	0.000	0.000	0.000
139	A	159	PHE	0	0.001	-0.009	21.425	0.030	0.030	0.000	0.000	0.000	0.000
140	A	160	LEU	0	-0.029	0.006	19.551	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)