FMO DATABASE

FMODB ID: QV62Y

Calculation Name: 4BPF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BPF

Chain ID: A

ChEMBL ID:

UniProt ID: P39579

Base Structure: X-ray

Registration Date: 2023-09-23

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	86
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-622584.317244
FMO2-HF: Nuclear repulsion	587450.754998
FMO2-HF: Total energy	-35133.562246
FMO2-MP2: Total energy	-35236.866292

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-4.957	-5.263	12.881	-3.746	-8.828	-0.018

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / 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

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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	A	3	PHE	0	0.040	0.006	3.055	-1.385	0.590	0.036	-0.612	-1.399	0.001
4	A	4	LYS	1	1.011	1.014	4.414	1.663	1.882	-0.001	-0.021	-0.197	0.000
5	A	5	GLN	0	-0.005	-0.013	6.584	0.498	0.498	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.915	-0.956	2.519	-2.270	-1.210	0.991	-0.429	-1.622	-0.005
7	A	7	VAL	0	-0.044	-0.016	5.542	0.691	0.691	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.028	-0.024	8.070	0.292	0.292	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.850	-0.905	8.345	0.135	0.135	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.018	0.010	8.283	0.138	0.138	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.026	-0.014	10.983	0.050	0.050	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.035	0.008	13.308	0.043	0.043	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.985	-0.985	12.399	0.294	0.294	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.059	-0.027	14.629	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.084	-0.043	17.056	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.076	-0.024	18.349	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.844	-0.932	18.619	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.885	-0.946	15.914	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.007	0.005	17.973	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.020	-0.020	15.237	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.790	0.877	11.307	0.171	0.171	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-1.016	-1.002	15.922	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.039	-0.010	19.314	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.009	0.002	16.349	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.913	-0.962	18.189	-0.363	-0.363	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.021	-0.004	20.361	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.808	-0.920	21.773	-0.252	-0.252	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.001	0.003	17.993	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.038	-0.039	20.831	0.024	0.024	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.974	-0.981	24.993	-0.138	-0.138	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.948	-0.975	25.503	-0.106	-0.106	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.095	-0.039	26.961	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.010	-0.005	21.424	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.012	0.012	18.351	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.853	-0.915	22.302	-0.083	-0.083	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.054	-0.043	22.818	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.018	-0.025	22.743	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.127	0.073	20.550	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.025	-0.018	18.648	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.065	-0.039	17.892	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.905	-0.951	16.962	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.033	0.021	12.749	0.015	0.015	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.053	-0.039	13.200	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.017	0.000	13.423	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.033	0.019	11.784	0.047	0.047	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.041	-0.023	8.635	0.057	0.057	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.924	-0.965	8.324	-0.199	-0.199	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.019	-0.022	9.305	0.028	0.028	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.902	0.960	2.664	-5.186	-9.932	11.468	-2.486	-4.235	-0.012
50	A	50	PHE	0	-0.073	-0.054	2.676	-0.290	0.864	0.388	-0.198	-1.344	-0.002
51	A	51	ASP	-1	-0.861	-0.915	5.106	-0.483	-0.451	-0.001	0.000	-0.031	0.000
52	A	52	ILE	0	-0.136	-0.063	6.491	-0.142	-0.142	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.032	0.022	9.507	0.082	0.082	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.017	-0.005	12.977	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.015	0.001	15.440	0.043	0.043	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.074	0.027	19.013	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.041	-0.031	21.189	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.911	-0.941	18.692	-0.347	-0.347	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.021	0.009	17.297	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.851	-0.931	20.346	-0.210	-0.210	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.911	0.937	21.746	0.135	0.135	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.888	-0.930	23.455	-0.194	-0.194	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.089	-0.028	19.556	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.060	-0.047	13.785	-0.069	-0.069	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.033	0.010	19.075	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.052	0.051	19.355	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.025	0.016	15.387	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.049	-0.036	14.595	-0.180	-0.180	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.056	-0.030	15.239	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.024	0.022	12.547	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.015	-0.007	9.848	-0.130	-0.130	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.029	-0.019	11.341	-0.234	-0.234	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.041	0.027	13.793	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.028	0.006	9.247	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.122	-0.076	9.361	-0.282	-0.282	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.993	-0.984	10.380	-0.609	-0.609	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.027	-0.010	12.385	0.064	0.064	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.913	0.982	5.581	3.064	3.064	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.943	0.963	9.061	0.566	0.566	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.036	-0.022	11.400	0.078	0.078	0.000	0.000	0.000	0.000
81	A	81	HIS	1	0.802	0.884	12.603	0.596	0.596	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.043	0.008	6.823	0.064	0.064	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.021	-0.007	10.441	0.105	0.105	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.073	0.024	10.307	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.032	-0.007	12.252	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.034	-0.014	15.339	0.028	0.028	0.000	0.000	0.000	0.000

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