FMO DATABASE

FMODB ID: VR251

Calculation Name: 4HBO-B-Xray321

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: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	80
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-472665.523976
FMO2-HF: Nuclear repulsion	441638.979419
FMO2-HF: Total energy	-31026.544557
FMO2-MP2: Total energy	-31116.807033

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:25:ACE )

Summations of interaction energy for fragment #1(B:25:ACE )

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.
1.48	2.352	-0.007	-0.384	-0.481	-0.001

Interaction energy analysis for fragmet #1(B:25:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.004

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

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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	27	CYS	0	-0.028	0.013	3.811	1.093	1.965	-0.007	-0.384	-0.481	-0.001
4	B	28	VAL	0	0.004	-0.009	6.001	0.002	0.002	0.000	0.000	0.000	0.000
5	B	29	THR	0	0.013	0.018	9.380	0.072	0.072	0.000	0.000	0.000	0.000
6	B	30	SER	0	0.010	0.068	12.690	-0.013	-0.013	0.000	0.000	0.000	0.000
7	B	31	TRP	0	-0.039	-0.016	16.285	0.031	0.031	0.000	0.000	0.000	0.000
8	B	32	LEU	0	-0.011	-0.004	19.560	-0.010	-0.010	0.000	0.000	0.000	0.000
9	B	33	TRP	0	0.008	0.014	22.556	0.008	0.008	0.000	0.000	0.000	0.000
10	B	34	SER	0	0.018	0.014	25.909	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	35	GLU	-1	-0.864	-0.916	29.559	-0.038	-0.038	0.000	0.000	0.000	0.000
12	B	36	GLY	0	0.016	0.015	33.058	0.000	0.000	0.000	0.000	0.000	0.000
13	B	37	GLU	-1	-0.889	-0.953	35.301	-0.019	-0.019	0.000	0.000	0.000	0.000
14	B	38	GLY	0	-0.012	-0.004	34.473	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	39	ALA	0	-0.049	-0.010	31.152	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	40	VAL	0	-0.009	-0.006	26.852	0.003	0.003	0.000	0.000	0.000	0.000
17	B	41	PHE	0	0.009	-0.022	23.544	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	42	TYR	0	0.032	0.015	20.983	0.008	0.008	0.000	0.000	0.000	0.000
19	B	43	ARG	1	0.905	0.949	12.718	0.010	0.010	0.000	0.000	0.000	0.000
20	B	44	VAL	0	0.017	0.016	15.184	0.019	0.019	0.000	0.000	0.000	0.000
21	B	45	ASP	-1	-0.868	-0.951	10.129	-0.082	-0.082	0.000	0.000	0.000	0.000
22	B	46	LEU	0	-0.043	-0.016	10.455	0.011	0.011	0.000	0.000	0.000	0.000
23	B	47	HIS	0	-0.037	-0.033	7.217	-0.025	-0.025	0.000	0.000	0.000	0.000
24	B	48	PHE	0	0.008	0.006	7.737	0.138	0.138	0.000	0.000	0.000	0.000
25	B	49	NME	0	0.027	0.027	7.254	-0.095	-0.095	0.000	0.000	0.000	0.000
26	B	67	ACE	0	0.015	-0.003	19.114	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	68	TYR	0	-0.015	-0.016	20.169	0.015	0.015	0.000	0.000	0.000	0.000
28	B	69	ASN	0	-0.025	-0.038	20.207	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	70	PRO	0	-0.018	0.006	18.408	0.004	0.004	0.000	0.000	0.000	0.000
30	B	71	CYS	0	0.006	0.028	15.536	0.015	0.015	0.000	0.000	0.000	0.000
31	B	72	GLY	0	0.029	0.010	17.941	0.002	0.002	0.000	0.000	0.000	0.000
32	B	73	PRO	0	-0.075	-0.060	20.008	-0.010	-0.010	0.000	0.000	0.000	0.000
33	B	74	GLU	-1	-0.817	-0.909	21.421	-0.062	-0.062	0.000	0.000	0.000	0.000
34	B	75	PRO	0	-0.072	-0.003	20.770	0.010	0.010	0.000	0.000	0.000	0.000
35	B	76	PRO	0	0.036	0.001	23.583	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	77	ALA	0	0.126	0.061	26.015	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	78	HIS	0	-0.018	-0.015	27.096	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	79	VAL	0	0.005	-0.012	23.019	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	80	VAL	0	-0.039	0.001	21.254	-0.014	-0.014	0.000	0.000	0.000	0.000
40	B	81	ARG	1	0.947	0.970	23.620	0.052	0.052	0.000	0.000	0.000	0.000
41	B	82	ALA	0	-0.032	-0.011	25.710	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	83	TYR	0	-0.010	-0.084	16.540	-0.010	-0.010	0.000	0.000	0.000	0.000
43	B	84	ASN	0	0.016	0.002	20.617	-0.029	-0.029	0.000	0.000	0.000	0.000
44	B	85	GLN	0	-0.023	0.004	22.895	0.001	0.001	0.000	0.000	0.000	0.000
45	B	86	PRO	0	0.031	0.022	25.326	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	87	ALA	0	-0.033	-0.025	26.099	0.009	0.009	0.000	0.000	0.000	0.000
47	B	88	GLY	0	-0.012	-0.008	26.895	-0.007	-0.007	0.000	0.000	0.000	0.000
48	B	89	ASP	-1	-0.890	-0.937	28.735	-0.081	-0.081	0.000	0.000	0.000	0.000
49	B	90	VAL	0	-0.038	-0.029	25.329	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	91	ARG	1	0.872	0.948	27.812	0.076	0.076	0.000	0.000	0.000	0.000
51	B	92	GLY	0	0.058	0.036	27.366	0.007	0.007	0.000	0.000	0.000	0.000
52	B	93	VAL	0	-0.015	-0.004	22.158	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	94	TRP	0	0.024	0.026	19.655	0.010	0.010	0.000	0.000	0.000	0.000
54	B	95	GLY	0	0.040	0.006	21.148	-0.017	-0.017	0.000	0.000	0.000	0.000
55	B	96	LYS	1	0.888	0.922	19.562	0.063	0.063	0.000	0.000	0.000	0.000
56	B	97	GLY	0	-0.064	-0.017	18.258	0.011	0.011	0.000	0.000	0.000	0.000
57	B	98	GLU	-1	-0.866	-0.925	14.196	-0.147	-0.147	0.000	0.000	0.000	0.000
58	B	99	ARG	1	0.923	0.958	14.207	0.057	0.057	0.000	0.000	0.000	0.000
59	B	100	THR	0	0.042	0.008	16.184	0.011	0.011	0.000	0.000	0.000	0.000
60	B	101	TYR	0	-0.036	-0.022	14.210	-0.039	-0.039	0.000	0.000	0.000	0.000
61	B	102	ALA	0	0.032	0.015	19.310	0.014	0.014	0.000	0.000	0.000	0.000
62	B	103	GLU	-1	-0.921	-0.955	22.222	-0.081	-0.081	0.000	0.000	0.000	0.000
63	B	104	GLN	0	0.036	0.017	22.919	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	105	ASP	-1	-0.808	-0.908	26.758	-0.072	-0.072	0.000	0.000	0.000	0.000
65	B	106	PHE	0	-0.072	-0.031	25.423	0.001	0.001	0.000	0.000	0.000	0.000
66	B	107	ARG	1	0.961	0.970	30.973	0.048	0.048	0.000	0.000	0.000	0.000
67	B	108	VAL	0	0.016	0.011	28.859	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	109	GLY	0	-0.024	-0.011	32.273	0.004	0.004	0.000	0.000	0.000	0.000
69	B	110	GLY	0	0.026	0.005	35.192	0.002	0.002	0.000	0.000	0.000	0.000
70	B	111	THR	0	-0.036	-0.009	31.092	0.004	0.004	0.000	0.000	0.000	0.000
71	B	112	ARG	1	0.803	0.902	32.447	0.042	0.042	0.000	0.000	0.000	0.000
72	B	113	TRP	0	0.050	0.009	25.886	0.002	0.002	0.000	0.000	0.000	0.000
73	B	114	HIS	0	0.035	0.019	26.992	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	115	ARG	1	0.778	0.893	21.279	0.140	0.140	0.000	0.000	0.000	0.000
75	B	116	LEU	0	0.026	0.010	19.906	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	117	LEU	0	0.018	-0.011	17.793	-0.012	-0.012	0.000	0.000	0.000	0.000
77	B	118	ARG	1	0.888	0.967	11.612	0.406	0.406	0.000	0.000	0.000	0.000
78	B	119	MET	0	0.023	0.001	16.071	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	120	PRO	0	-0.068	-0.027	14.709	0.023	0.023	0.000	0.000	0.000	0.000
80	B	121	NME	0	0.048	0.042	17.652	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:25:ACE )