FMO DATABASE

FMODB ID: 823VY

Calculation Name: 4HBO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HBO

Chain ID: B

ChEMBL ID:

UniProt ID: P08563

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	76
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-465116.694852
FMO2-HF: Nuclear repulsion	434432.064241
FMO2-HF: Total energy	-30684.630611
FMO2-MP2: Total energy	-30773.807969

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:26:ALA)

Summations of interaction energy for fragment #1(B:26:ALA)

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.
-1.973	0.454	0.316	-1.031	-1.711	0.001

Interaction energy analysis for fragmet #1(B:26:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.009

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	28	VAL	0	0.001	-0.012	3.799	0.194	1.562	-0.028	-0.661	-0.678	0.002
4	B	29	THR	0	0.012	0.018	6.661	-0.203	-0.203	0.000	0.000	0.000	0.000
5	B	30	SER	0	0.015	0.070	10.377	0.016	0.016	0.000	0.000	0.000	0.000
6	B	31	TRP	0	-0.042	-0.018	13.527	-0.001	-0.001	0.000	0.000	0.000	0.000
7	B	32	LEU	0	-0.010	-0.004	17.131	-0.013	-0.013	0.000	0.000	0.000	0.000
8	B	33	TRP	0	0.003	0.012	19.886	0.000	0.000	0.000	0.000	0.000	0.000
9	B	34	SER	0	0.011	0.016	23.513	-0.006	-0.006	0.000	0.000	0.000	0.000
10	B	35	GLU	-1	-0.818	-0.902	26.989	-0.003	-0.003	0.000	0.000	0.000	0.000
11	B	36	GLY	0	-0.004	0.009	30.590	-0.004	-0.004	0.000	0.000	0.000	0.000
12	B	37	GLU	-1	-0.891	-0.955	33.160	-0.009	-0.009	0.000	0.000	0.000	0.000
13	B	38	GLY	0	-0.015	-0.006	32.443	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	39	ALA	0	-0.044	-0.010	29.052	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	40	VAL	0	-0.014	-0.008	24.830	0.001	0.001	0.000	0.000	0.000	0.000
16	B	41	PHE	0	0.009	-0.022	22.265	0.001	0.001	0.000	0.000	0.000	0.000
17	B	42	TYR	0	0.033	0.016	18.728	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	43	ARG	1	0.907	0.950	12.029	-0.113	-0.113	0.000	0.000	0.000	0.000
19	B	44	VAL	0	0.015	0.016	12.423	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	45	ASP	-1	-0.869	-0.951	8.464	0.041	0.041	0.000	0.000	0.000	0.000
21	B	46	LEU	0	-0.042	-0.015	6.115	-0.074	-0.074	0.000	0.000	0.000	0.000
22	B	47	HIS	0	-0.037	-0.028	4.068	-0.578	-0.528	-0.001	-0.038	-0.012	0.000
23	B	48	PHE	0	0.038	0.030	2.561	-0.780	0.229	0.345	-0.332	-1.021	-0.001
24	B	68	TYR	0	-0.006	-0.010	18.453	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	69	ASN	0	-0.021	-0.048	18.082	0.027	0.027	0.000	0.000	0.000	0.000
26	B	70	PRO	0	-0.014	0.007	15.610	-0.021	-0.021	0.000	0.000	0.000	0.000
27	B	71	CYS	0	0.003	0.027	13.198	-0.025	-0.025	0.000	0.000	0.000	0.000
28	B	72	GLY	0	0.028	0.010	15.701	0.034	0.034	0.000	0.000	0.000	0.000
29	B	73	PRO	0	-0.073	-0.060	17.850	-0.011	-0.011	0.000	0.000	0.000	0.000
30	B	74	GLU	-1	-0.818	-0.910	19.014	-0.223	-0.223	0.000	0.000	0.000	0.000
31	B	75	PRO	0	-0.072	-0.002	18.346	0.022	0.022	0.000	0.000	0.000	0.000
32	B	76	PRO	0	0.036	0.001	21.265	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	77	ALA	0	0.123	0.060	23.181	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	78	HIS	0	-0.019	-0.015	23.687	-0.013	-0.013	0.000	0.000	0.000	0.000
35	B	79	VAL	0	0.006	-0.012	20.002	0.003	0.003	0.000	0.000	0.000	0.000
36	B	80	VAL	0	-0.040	0.000	18.040	-0.014	-0.014	0.000	0.000	0.000	0.000
37	B	81	ARG	1	0.946	0.970	20.137	0.102	0.102	0.000	0.000	0.000	0.000
38	B	82	ALA	0	-0.031	-0.010	21.864	0.009	0.009	0.000	0.000	0.000	0.000
39	B	83	TYR	0	-0.004	-0.082	12.778	0.004	0.004	0.000	0.000	0.000	0.000
40	B	84	ASN	0	0.010	0.000	16.188	-0.030	-0.030	0.000	0.000	0.000	0.000
41	B	85	GLN	0	-0.023	0.004	18.266	0.009	0.009	0.000	0.000	0.000	0.000
42	B	86	PRO	0	0.030	0.021	20.444	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	87	ALA	0	-0.032	-0.025	21.188	0.013	0.013	0.000	0.000	0.000	0.000
44	B	88	GLY	0	-0.010	-0.008	22.052	0.001	0.001	0.000	0.000	0.000	0.000
45	B	89	ASP	-1	-0.889	-0.937	23.715	-0.026	-0.026	0.000	0.000	0.000	0.000
46	B	90	VAL	0	-0.039	-0.029	21.224	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	91	ARG	1	0.872	0.948	23.817	0.026	0.026	0.000	0.000	0.000	0.000
48	B	92	GLY	0	0.059	0.036	23.721	0.007	0.007	0.000	0.000	0.000	0.000
49	B	93	VAL	0	-0.018	-0.005	18.853	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	94	TRP	0	0.028	0.027	17.545	0.020	0.020	0.000	0.000	0.000	0.000
51	B	95	GLY	0	0.039	0.005	18.535	0.012	0.012	0.000	0.000	0.000	0.000
52	B	96	LYS	1	0.889	0.923	17.876	-0.199	-0.199	0.000	0.000	0.000	0.000
53	B	97	GLY	0	-0.063	-0.017	16.586	0.014	0.014	0.000	0.000	0.000	0.000
54	B	98	GLU	-1	-0.868	-0.924	13.189	0.518	0.518	0.000	0.000	0.000	0.000
55	B	99	ARG	1	0.924	0.958	12.910	-0.473	-0.473	0.000	0.000	0.000	0.000
56	B	100	THR	0	0.042	0.001	13.378	-0.011	-0.011	0.000	0.000	0.000	0.000
57	B	101	TYR	0	-0.041	-0.024	12.071	0.034	0.034	0.000	0.000	0.000	0.000
58	B	102	ALA	0	0.032	0.014	16.127	0.005	0.005	0.000	0.000	0.000	0.000
59	B	103	GLU	-1	-0.926	-0.956	18.709	0.002	0.002	0.000	0.000	0.000	0.000
60	B	104	GLN	0	0.038	0.017	18.667	-0.026	-0.026	0.000	0.000	0.000	0.000
61	B	105	ASP	-1	-0.804	-0.906	23.008	-0.023	-0.023	0.000	0.000	0.000	0.000
62	B	106	PHE	0	-0.075	-0.032	21.431	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	107	ARG	1	0.960	0.970	26.894	0.037	0.037	0.000	0.000	0.000	0.000
64	B	108	VAL	0	0.018	0.012	24.666	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	109	GLY	0	-0.024	-0.012	28.088	0.002	0.002	0.000	0.000	0.000	0.000
66	B	110	GLY	0	0.026	0.004	31.244	0.004	0.004	0.000	0.000	0.000	0.000
67	B	111	THR	0	-0.043	-0.012	27.742	0.005	0.005	0.000	0.000	0.000	0.000
68	B	112	ARG	1	0.803	0.901	28.815	0.009	0.009	0.000	0.000	0.000	0.000
69	B	113	TRP	0	0.046	0.009	23.197	0.001	0.001	0.000	0.000	0.000	0.000
70	B	114	HIS	0	0.037	0.019	24.107	0.000	0.000	0.000	0.000	0.000	0.000
71	B	115	ARG	1	0.778	0.893	17.308	0.128	0.128	0.000	0.000	0.000	0.000
72	B	116	LEU	0	0.023	0.009	17.098	0.012	0.012	0.000	0.000	0.000	0.000
73	B	117	LEU	0	0.022	-0.009	13.599	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	118	ARG	1	0.892	0.968	8.646	-0.305	-0.305	0.000	0.000	0.000	0.000
75	B	119	MET	0	0.025	0.008	12.473	-0.057	-0.057	0.000	0.000	0.000	0.000
76	B	120	PRO	0	-0.023	0.016	10.900	0.022	0.022	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:26:ALA)