FMO DATABASE

FMODB ID: LJV29

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1254678.743546
FMO2-HF: Nuclear repulsion	1199364.687486
FMO2-HF: Total energy	-55314.056061
FMO2-MP2: Total energy	-55475.420615

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.
-7.443	-4.401	3.665	-3.534	-3.17	-0.029

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 : -0.001 / q_NPA : -0.007

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	-0.039	-0.024	3.813	1.258	2.168	-0.013	-0.575	-0.321	0.002
4	A	24	ALA	0	0.054	0.012	6.912	-0.342	-0.342	0.000	0.000	0.000	0.000
5	A	25	PRO	0	-0.008	0.021	9.070	0.285	0.285	0.000	0.000	0.000	0.000
6	A	26	ASP	-1	-0.840	-0.926	11.426	0.493	0.493	0.000	0.000	0.000	0.000
7	A	27	SER	0	-0.029	-0.021	12.655	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	28	VAL	0	0.051	0.029	10.652	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	29	GLN	0	-0.018	-0.010	7.160	0.264	0.264	0.000	0.000	0.000	0.000
10	A	30	ILE	0	-0.055	-0.028	10.243	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.009	-0.005	13.616	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	32	LEU	0	0.001	0.006	8.774	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	33	LYS	1	0.900	0.967	11.860	-0.123	-0.123	0.000	0.000	0.000	0.000
14	A	34	LYS	1	0.916	0.951	13.037	0.007	0.007	0.000	0.000	0.000	0.000
15	A	35	MET	0	-0.059	-0.019	15.667	0.001	0.001	0.000	0.000	0.000	0.000
16	A	36	TYR	0	0.034	0.013	12.839	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	37	PRO	0	0.010	0.008	13.033	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	38	THR	0	-0.023	-0.026	13.923	0.037	0.037	0.000	0.000	0.000	0.000
19	A	39	ALA	0	0.021	0.033	9.786	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	40	ALA	0	-0.014	-0.015	8.399	0.141	0.141	0.000	0.000	0.000	0.000
21	A	41	GLY	0	-0.023	-0.012	5.042	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	42	ILE	0	-0.030	-0.004	4.539	-0.320	-0.130	-0.001	-0.082	-0.106	0.000
23	A	43	ALA	0	0.019	0.015	2.131	-8.312	-7.222	3.676	-2.536	-2.229	-0.031
24	A	44	TRP	0	0.004	-0.012	3.473	1.573	2.425	0.003	-0.341	-0.514	0.000
25	A	45	SER	0	-0.020	-0.013	5.463	-0.121	-0.121	0.000	0.000	0.000	0.000
26	A	46	GLN	0	0.008	0.001	8.714	0.203	0.203	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.797	-0.883	12.256	-0.465	-0.465	0.000	0.000	0.000	0.000
28	A	48	LYS	1	0.929	0.957	15.398	0.361	0.361	0.000	0.000	0.000	0.000
29	A	49	ALA	0	-0.014	-0.007	17.298	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	50	TYR	0	-0.006	-0.003	15.569	0.036	0.036	0.000	0.000	0.000	0.000
31	A	51	TYR	0	0.020	0.006	10.499	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	52	VAL	0	-0.017	-0.020	10.379	0.108	0.108	0.000	0.000	0.000	0.000
33	A	53	ALA	0	-0.021	-0.003	7.355	-0.406	-0.406	0.000	0.000	0.000	0.000
34	A	54	ASP	-1	-0.896	-0.950	6.897	-1.038	-1.038	0.000	0.000	0.000	0.000
35	A	55	PHE	0	0.020	-0.008	6.730	-0.465	-0.465	0.000	0.000	0.000	0.000
36	A	56	VAL	0	0.066	0.047	9.045	0.141	0.141	0.000	0.000	0.000	0.000
37	A	57	MET	0	-0.081	-0.046	12.387	0.067	0.067	0.000	0.000	0.000	0.000
38	A	58	ASN	0	-0.052	-0.032	15.019	0.034	0.034	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.009	0.008	17.058	0.021	0.021	0.000	0.000	0.000	0.000
40	A	60	PHE	0	0.031	0.027	17.306	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	61	ASP	-1	-0.837	-0.907	13.589	-0.635	-0.635	0.000	0.000	0.000	0.000
42	A	62	THR	0	-0.079	-0.052	12.701	0.107	0.107	0.000	0.000	0.000	0.000
43	A	63	ARG	1	0.808	0.891	11.469	0.484	0.484	0.000	0.000	0.000	0.000
44	A	64	VAL	0	-0.034	-0.025	11.703	0.154	0.154	0.000	0.000	0.000	0.000
45	A	65	TRP	0	-0.047	-0.025	12.140	-0.125	-0.125	0.000	0.000	0.000	0.000
46	A	66	PHE	0	0.027	-0.011	11.727	0.089	0.089	0.000	0.000	0.000	0.000
47	A	67	THR	0	0.003	-0.011	15.196	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	68	PRO	0	-0.008	-0.033	15.909	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.934	-0.942	16.989	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	70	ALA	0	-0.086	-0.043	15.793	0.017	0.017	0.000	0.000	0.000	0.000
51	A	71	GLU	-1	-0.869	-0.911	16.775	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	72	TRP	0	-0.038	-0.020	16.773	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	73	VAL	0	0.019	-0.003	17.802	0.029	0.029	0.000	0.000	0.000	0.000
54	A	74	MET	0	-0.028	-0.004	17.978	0.032	0.032	0.000	0.000	0.000	0.000
55	A	75	LYS	1	0.913	0.972	16.541	0.212	0.212	0.000	0.000	0.000	0.000
56	A	76	GLN	0	0.000	-0.024	16.280	0.012	0.012	0.000	0.000	0.000	0.000
57	A	77	THR	0	0.005	0.012	16.203	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.756	-0.866	17.068	-0.426	-0.426	0.000	0.000	0.000	0.000
59	A	79	TRP	0	0.036	0.004	19.171	0.006	0.006	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.939	-0.951	19.271	-0.299	-0.299	0.000	0.000	0.000	0.000
61	A	81	THR	0	-0.050	-0.055	23.192	0.011	0.011	0.000	0.000	0.000	0.000
62	A	82	LEU	0	-0.043	-0.046	26.864	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	83	ASP	-1	-0.918	-0.938	28.514	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.869	-0.928	25.070	-0.171	-0.171	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.104	-0.030	27.865	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	86	PRO	0	0.005	-0.004	29.311	0.011	0.011	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.067	0.017	32.463	0.000	0.000	0.000	0.000	0.000	0.000
68	A	88	ALA	0	-0.045	-0.015	35.885	0.002	0.002	0.000	0.000	0.000	0.000
69	A	89	VAL	0	0.008	0.006	30.683	0.002	0.002	0.000	0.000	0.000	0.000
70	A	90	PHE	0	0.006	0.018	33.327	0.001	0.001	0.000	0.000	0.000	0.000
71	A	91	ASN	0	-0.003	-0.018	34.797	0.002	0.002	0.000	0.000	0.000	0.000
72	A	92	ALA	0	-0.002	0.012	36.238	0.004	0.004	0.000	0.000	0.000	0.000
73	A	93	PHE	0	0.028	-0.004	32.642	0.001	0.001	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.003	0.003	35.777	0.002	0.002	0.000	0.000	0.000	0.000
75	A	95	ALA	0	-0.026	-0.006	38.445	0.004	0.004	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.062	-0.029	37.077	0.002	0.002	0.000	0.000	0.000	0.000
77	A	97	GLU	-1	-0.919	-0.971	38.466	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	98	PHE	0	-0.043	-0.049	34.480	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	99	SER	0	-0.020	0.020	35.638	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.861	-0.920	37.087	-0.099	-0.099	0.000	0.000	0.000	0.000
81	A	101	GLY	0	-0.053	-0.025	34.622	0.001	0.001	0.000	0.000	0.000	0.000
82	A	102	VAL	0	-0.022	-0.016	29.753	0.000	0.000	0.000	0.000	0.000	0.000
83	A	103	VAL	0	0.017	-0.002	27.335	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	104	GLN	0	-0.088	-0.056	24.928	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	105	ASN	0	0.084	0.040	19.420	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	106	VAL	0	-0.011	0.003	23.003	0.023	0.023	0.000	0.000	0.000	0.000
87	A	107	THR	0	0.004	0.007	19.577	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	108	TRP	0	-0.002	0.008	21.614	0.034	0.034	0.000	0.000	0.000	0.000
89	A	109	VAL	0	-0.009	-0.010	20.958	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	110	GLN	0	-0.032	-0.026	21.009	0.014	0.014	0.000	0.000	0.000	0.000
91	A	111	PHE	0	0.043	0.000	21.247	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	112	PRO	0	-0.049	-0.009	21.683	0.012	0.012	0.000	0.000	0.000	0.000
93	A	113	GLU	-1	-0.927	-0.964	24.199	-0.107	-0.107	0.000	0.000	0.000	0.000
94	A	114	TRP	0	-0.049	-0.010	24.890	0.005	0.005	0.000	0.000	0.000	0.000
95	A	115	GLN	0	0.004	-0.011	27.548	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	116	PRO	0	-0.002	0.005	25.913	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	117	ILE	0	-0.032	-0.023	25.676	0.015	0.015	0.000	0.000	0.000	0.000
98	A	118	VAL	0	0.010	0.016	25.466	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	119	ALA	0	-0.026	-0.010	23.817	0.013	0.013	0.000	0.000	0.000	0.000
100	A	120	ILE	0	0.019	0.018	25.196	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	121	GLN	0	-0.039	-0.027	21.947	0.005	0.005	0.000	0.000	0.000	0.000
102	A	122	VAL	0	0.009	0.018	26.886	0.000	0.000	0.000	0.000	0.000	0.000
103	A	123	GLY	0	0.003	0.001	29.958	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	124	LYS	1	0.888	0.931	31.119	0.110	0.110	0.000	0.000	0.000	0.000
105	A	125	PRO	0	0.043	0.009	33.296	0.002	0.002	0.000	0.000	0.000	0.000
106	A	126	ASN	0	-0.017	-0.016	34.708	0.004	0.004	0.000	0.000	0.000	0.000
107	A	127	MET	0	-0.011	0.019	37.140	0.002	0.002	0.000	0.000	0.000	0.000
108	A	128	GLN	0	-0.018	0.001	34.294	0.000	0.000	0.000	0.000	0.000	0.000
109	A	129	MET	0	0.005	0.022	32.937	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	130	LYS	1	0.900	0.955	24.127	0.233	0.233	0.000	0.000	0.000	0.000
111	A	131	TYR	0	-0.011	-0.028	30.358	0.002	0.002	0.000	0.000	0.000	0.000
112	A	132	GLN	0	0.045	0.024	24.411	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	133	ILE	0	-0.019	-0.003	28.633	0.009	0.009	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.026	-0.001	26.169	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	135	PHE	0	0.049	0.016	29.526	0.014	0.014	0.000	0.000	0.000	0.000
116	A	136	THR	0	0.064	0.032	30.102	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	137	PRO	0	0.038	0.000	30.118	0.004	0.004	0.000	0.000	0.000	0.000
118	A	138	LYS	1	0.924	0.953	32.431	0.090	0.090	0.000	0.000	0.000	0.000
119	A	139	GLY	0	0.026	0.017	34.703	0.006	0.006	0.000	0.000	0.000	0.000
120	A	140	GLU	-1	-1.000	-0.977	35.869	-0.100	-0.100	0.000	0.000	0.000	0.000
121	A	141	VAL	0	0.019	0.002	34.328	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	142	LEU	0	0.008	0.003	30.492	0.005	0.005	0.000	0.000	0.000	0.000
123	A	143	ARG	1	0.910	0.949	30.201	0.142	0.142	0.000	0.000	0.000	0.000
124	A	144	GLN	0	0.042	0.034	31.953	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	145	GLN	0	-0.033	-0.021	26.508	0.007	0.007	0.000	0.000	0.000	0.000
126	A	146	ASN	0	0.034	0.021	31.094	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	147	ILE	0	-0.012	-0.015	25.328	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.047	0.005	27.081	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	149	ASN	0	-0.061	-0.024	26.765	0.002	0.002	0.000	0.000	0.000	0.000
130	A	150	ALA	0	0.002	0.025	25.361	0.000	0.000	0.000	0.000	0.000	0.000
131	A	151	TYR	0	0.024	-0.011	19.964	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	152	ASN	0	-0.029	-0.017	17.424	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	153	THR	0	0.002	-0.007	19.414	0.005	0.005	0.000	0.000	0.000	0.000
134	A	154	LEU	0	0.020	0.026	19.305	0.032	0.032	0.000	0.000	0.000	0.000
135	A	155	GLY	0	0.082	0.068	17.985	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	156	ALA	0	0.033	-0.010	18.386	0.045	0.045	0.000	0.000	0.000	0.000
137	A	157	SER	0	-0.074	-0.045	20.071	0.023	0.023	0.000	0.000	0.000	0.000
138	A	158	THR	0	-0.096	-0.036	22.640	0.027	0.027	0.000	0.000	0.000	0.000
139	A	159	PHE	0	0.000	-0.006	21.437	0.021	0.021	0.000	0.000	0.000	0.000
140	A	160	LEU	0	-0.036	0.003	19.304	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)