FMO DATABASE

FMODB ID: 59L5Z

Calculation Name: 4HBR-A-Xray313

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	140
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1254430.514683
FMO2-HF: Nuclear repulsion	1199117.215358
FMO2-HF: Total energy	-55313.299325
FMO2-MP2: Total energy	-55474.655217

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.
-7.98	-4.852	3.613	-3.569	-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 : -0.003 / q_NPA : -0.008

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	-0.040	-0.024	3.813	1.331	2.213	-0.009	-0.569	-0.304	0.002
4	A	24	ALA	0	0.057	0.013	6.912	-0.343	-0.343	0.000	0.000	0.000	0.000
5	A	25	PRO	0	-0.008	0.021	9.056	0.296	0.296	0.000	0.000	0.000	0.000
6	A	26	ASP	-1	-0.843	-0.929	11.412	0.489	0.489	0.000	0.000	0.000	0.000
7	A	27	SER	0	-0.030	-0.021	12.641	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	28	VAL	0	0.051	0.030	10.639	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	29	GLN	0	-0.019	-0.010	7.146	0.258	0.258	0.000	0.000	0.000	0.000
10	A	30	ILE	0	-0.055	-0.029	10.230	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.007	-0.004	13.604	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	32	LEU	0	0.001	0.007	8.768	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	33	LYS	1	0.901	0.966	11.852	-0.106	-0.106	0.000	0.000	0.000	0.000
14	A	34	LYS	1	0.913	0.949	13.030	0.016	0.016	0.000	0.000	0.000	0.000
15	A	35	MET	0	-0.059	-0.019	15.647	0.003	0.003	0.000	0.000	0.000	0.000
16	A	36	TYR	0	0.035	0.013	12.837	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	37	PRO	0	0.007	0.007	13.031	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	38	THR	0	-0.025	-0.028	13.922	0.036	0.036	0.000	0.000	0.000	0.000
19	A	39	ALA	0	0.021	0.034	9.788	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	40	ALA	0	-0.013	-0.016	8.403	0.140	0.140	0.000	0.000	0.000	0.000
21	A	41	GLY	0	-0.027	-0.014	5.036	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	42	ILE	0	-0.026	-0.002	4.543	-0.340	-0.157	0.000	-0.081	-0.101	0.000
23	A	43	ALA	0	0.014	0.012	2.135	-8.725	-7.506	3.618	-2.583	-2.253	-0.031
24	A	44	TRP	0	0.004	-0.011	3.468	1.644	2.488	0.004	-0.336	-0.512	0.000
25	A	45	SER	0	-0.020	-0.014	5.457	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	46	GLN	0	0.003	-0.001	8.714	0.210	0.210	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.805	-0.887	12.256	-0.468	-0.468	0.000	0.000	0.000	0.000
28	A	48	LYS	1	0.941	0.964	15.393	0.363	0.363	0.000	0.000	0.000	0.000
29	A	49	ALA	0	-0.018	-0.008	17.298	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	50	TYR	0	0.002	0.002	15.561	0.028	0.028	0.000	0.000	0.000	0.000
31	A	51	TYR	0	0.005	-0.002	10.488	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	52	VAL	0	-0.010	-0.016	10.373	0.098	0.098	0.000	0.000	0.000	0.000
33	A	53	ALA	0	-0.027	-0.007	7.351	-0.424	-0.424	0.000	0.000	0.000	0.000
34	A	54	ASP	-1	-0.892	-0.948	6.898	-1.055	-1.055	0.000	0.000	0.000	0.000
35	A	55	PHE	0	0.018	-0.009	6.736	-0.481	-0.481	0.000	0.000	0.000	0.000
36	A	56	VAL	0	0.063	0.045	9.052	0.157	0.157	0.000	0.000	0.000	0.000
37	A	57	MET	0	-0.081	-0.046	12.395	0.071	0.071	0.000	0.000	0.000	0.000
38	A	58	ASN	0	-0.055	-0.033	15.026	0.038	0.038	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.008	0.007	17.067	0.021	0.021	0.000	0.000	0.000	0.000
40	A	60	PHE	0	0.031	0.027	17.314	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	61	ASP	-1	-0.837	-0.907	13.597	-0.650	-0.650	0.000	0.000	0.000	0.000
42	A	62	THR	0	-0.080	-0.051	12.707	0.109	0.109	0.000	0.000	0.000	0.000
43	A	63	ARG	1	0.809	0.892	11.472	0.485	0.485	0.000	0.000	0.000	0.000
44	A	64	VAL	0	-0.041	-0.028	11.701	0.158	0.158	0.000	0.000	0.000	0.000
45	A	65	TRP	0	-0.034	-0.019	12.135	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	66	PHE	0	0.024	-0.014	11.720	0.091	0.091	0.000	0.000	0.000	0.000
47	A	67	THR	0	0.017	-0.003	15.187	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	68	PRO	0	-0.014	-0.036	15.896	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.936	-0.943	16.976	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	70	ALA	0	-0.094	-0.047	15.781	0.017	0.017	0.000	0.000	0.000	0.000
51	A	71	GLU	-1	-0.870	-0.913	16.762	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	72	TRP	0	-0.042	-0.022	16.765	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	73	VAL	0	0.026	0.002	17.794	0.030	0.030	0.000	0.000	0.000	0.000
54	A	74	MET	0	-0.013	0.006	17.972	0.031	0.031	0.000	0.000	0.000	0.000
55	A	75	LYS	1	0.903	0.967	16.540	0.218	0.218	0.000	0.000	0.000	0.000
56	A	76	GLN	0	0.001	-0.024	16.280	0.012	0.012	0.000	0.000	0.000	0.000
57	A	77	THR	0	0.005	0.010	16.206	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.755	-0.867	17.075	-0.432	-0.432	0.000	0.000	0.000	0.000
59	A	79	TRP	0	0.030	0.001	19.178	0.008	0.008	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.940	-0.951	19.282	-0.303	-0.303	0.000	0.000	0.000	0.000
61	A	81	THR	0	-0.052	-0.056	23.201	0.012	0.012	0.000	0.000	0.000	0.000
62	A	82	LEU	0	-0.042	-0.046	26.873	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	83	ASP	-1	-0.920	-0.939	28.523	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.868	-0.927	25.077	-0.175	-0.175	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.106	-0.031	27.871	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	86	PRO	0	0.008	-0.003	29.315	0.012	0.012	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.064	0.016	32.468	0.000	0.000	0.000	0.000	0.000	0.000
68	A	88	ALA	0	-0.047	-0.016	35.890	0.003	0.003	0.000	0.000	0.000	0.000
69	A	89	VAL	0	0.011	0.008	30.687	0.002	0.002	0.000	0.000	0.000	0.000
70	A	90	PHE	0	0.004	0.017	33.334	0.001	0.001	0.000	0.000	0.000	0.000
71	A	91	ASN	0	-0.003	-0.018	34.803	0.002	0.002	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.001	0.013	36.243	0.004	0.004	0.000	0.000	0.000	0.000
73	A	93	PHE	0	0.025	-0.004	32.649	0.001	0.001	0.000	0.000	0.000	0.000
74	A	94	ALA	0	-0.001	0.002	35.783	0.003	0.003	0.000	0.000	0.000	0.000
75	A	95	ALA	0	-0.022	-0.005	38.452	0.005	0.005	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.060	-0.029	37.083	0.002	0.002	0.000	0.000	0.000	0.000
77	A	97	GLU	-1	-0.921	-0.972	38.472	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	98	PHE	0	-0.046	-0.050	34.487	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	99	SER	0	-0.017	0.022	35.646	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.864	-0.922	37.096	-0.100	-0.100	0.000	0.000	0.000	0.000
81	A	101	GLY	0	-0.053	-0.025	34.631	0.001	0.001	0.000	0.000	0.000	0.000
82	A	102	VAL	0	-0.025	-0.019	29.754	0.000	0.000	0.000	0.000	0.000	0.000
83	A	103	VAL	0	0.025	0.001	27.344	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	104	GLN	0	-0.094	-0.058	24.928	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	105	ASN	0	0.085	0.040	19.427	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	106	VAL	0	-0.011	0.002	23.010	0.024	0.024	0.000	0.000	0.000	0.000
87	A	107	THR	0	0.004	0.007	19.581	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	108	TRP	0	-0.007	0.005	21.618	0.035	0.035	0.000	0.000	0.000	0.000
89	A	109	VAL	0	-0.005	-0.007	20.960	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	110	GLN	0	-0.034	-0.027	21.009	0.015	0.015	0.000	0.000	0.000	0.000
91	A	111	PHE	0	0.052	0.006	21.245	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	112	PRO	0	-0.053	-0.010	21.678	0.013	0.013	0.000	0.000	0.000	0.000
93	A	113	GLU	-1	-0.930	-0.966	24.194	-0.109	-0.109	0.000	0.000	0.000	0.000
94	A	114	TRP	0	-0.040	-0.005	24.888	0.008	0.008	0.000	0.000	0.000	0.000
95	A	115	GLN	0	-0.005	-0.016	27.545	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	116	PRO	0	0.000	0.006	25.913	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	117	ILE	0	-0.028	-0.021	25.677	0.015	0.015	0.000	0.000	0.000	0.000
98	A	118	VAL	0	0.002	0.012	25.468	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	119	ALA	0	-0.017	-0.006	23.822	0.013	0.013	0.000	0.000	0.000	0.000
100	A	120	ILE	0	0.017	0.016	25.201	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	121	GLN	0	-0.040	-0.026	21.953	0.005	0.005	0.000	0.000	0.000	0.000
102	A	122	VAL	0	0.009	0.018	26.893	0.001	0.001	0.000	0.000	0.000	0.000
103	A	123	GLY	0	0.001	0.000	29.965	0.000	0.000	0.000	0.000	0.000	0.000
104	A	124	LYS	1	0.890	0.930	31.119	0.112	0.112	0.000	0.000	0.000	0.000
105	A	125	PRO	0	0.041	0.008	33.296	0.002	0.002	0.000	0.000	0.000	0.000
106	A	126	ASN	0	-0.018	-0.017	34.708	0.004	0.004	0.000	0.000	0.000	0.000
107	A	127	MET	0	-0.013	0.020	37.118	0.002	0.002	0.000	0.000	0.000	0.000
108	A	128	GLN	0	-0.019	0.000	34.294	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	129	MET	0	0.008	0.023	32.949	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	130	LYS	1	0.899	0.955	24.127	0.235	0.235	0.000	0.000	0.000	0.000
111	A	131	TYR	0	-0.012	-0.029	30.358	0.002	0.002	0.000	0.000	0.000	0.000
112	A	132	GLN	0	0.046	0.026	24.415	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	133	ILE	0	-0.018	-0.004	28.638	0.010	0.010	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.020	0.003	26.173	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	135	PHE	0	0.048	0.014	29.529	0.015	0.015	0.000	0.000	0.000	0.000
116	A	136	THR	0	0.060	0.032	30.104	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	137	PRO	0	0.040	0.000	30.120	0.004	0.004	0.000	0.000	0.000	0.000
118	A	138	LYS	1	0.925	0.954	32.433	0.092	0.092	0.000	0.000	0.000	0.000
119	A	139	GLY	0	0.022	0.015	34.706	0.006	0.006	0.000	0.000	0.000	0.000
120	A	140	GLU	-1	-1.001	-0.979	35.871	-0.102	-0.102	0.000	0.000	0.000	0.000
121	A	141	VAL	0	0.020	0.003	34.330	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	142	LEU	0	0.006	0.004	30.492	0.005	0.005	0.000	0.000	0.000	0.000
123	A	143	ARG	1	0.917	0.952	30.202	0.144	0.144	0.000	0.000	0.000	0.000
124	A	144	GLN	0	0.039	0.032	31.956	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	145	GLN	0	-0.028	-0.019	26.509	0.007	0.007	0.000	0.000	0.000	0.000
126	A	146	ASN	0	0.028	0.018	31.098	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	147	ILE	0	-0.008	-0.014	25.329	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.044	0.003	27.081	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	149	ASN	0	-0.063	-0.026	26.766	0.002	0.002	0.000	0.000	0.000	0.000
130	A	150	ALA	0	0.002	0.026	25.361	0.000	0.000	0.000	0.000	0.000	0.000
131	A	151	TYR	0	0.020	-0.014	19.964	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	152	ASN	0	-0.028	-0.016	17.425	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	153	THR	0	0.002	-0.008	19.414	0.006	0.006	0.000	0.000	0.000	0.000
134	A	154	LEU	0	0.014	0.023	19.308	0.032	0.032	0.000	0.000	0.000	0.000
135	A	155	GLY	0	0.075	0.063	17.984	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	156	ALA	0	0.035	-0.009	18.385	0.043	0.043	0.000	0.000	0.000	0.000
137	A	157	SER	0	-0.054	-0.032	20.068	0.023	0.023	0.000	0.000	0.000	0.000
138	A	158	THR	0	-0.118	-0.049	22.635	0.028	0.028	0.000	0.000	0.000	0.000
139	A	159	PHE	0	-0.042	-0.035	21.437	0.021	0.021	0.000	0.000	0.000	0.000
140	A	160	LEU	-1	-0.942	-0.947	19.305	-0.215	-0.215	0.000	0.000	0.000	0.000

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