FMO DATABASE

FMODB ID: MN9VZ

Calculation Name: 1BCG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BCG

Chain ID: A

ChEMBL ID:

UniProt ID: P56637

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	70
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-461951.34281
FMO2-HF: Nuclear repulsion	430580.214589
FMO2-HF: Total energy	-31371.128222
FMO2-MP2: Total energy	-31454.476305

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:MET)

Summations of interaction energy for fragment #1(A:0: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.
-8.683	-4.466	2.707	-2.527	-4.396	-0.017

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.020

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	2	LYS	1	0.774	0.899	3.612	3.860	5.997	0.002	-0.991	-1.147	0.000
4	A	3	ASN	0	-0.015	-0.014	5.836	0.093	0.093	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.006	-0.013	9.616	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	5	TYR	0	-0.011	0.001	11.763	0.035	0.035	0.000	0.000	0.000	0.000
7	A	6	PRO	0	0.020	0.026	13.212	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.051	-0.030	14.215	0.113	0.113	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.736	-0.862	16.264	-0.429	-0.429	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.940	0.963	19.094	0.270	0.270	0.000	0.000	0.000	0.000
11	A	10	ASN	0	-0.098	-0.052	21.152	0.030	0.030	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.010	0.011	18.640	0.021	0.021	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.848	0.909	19.571	0.357	0.357	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.045	0.034	17.149	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.043	-0.025	19.468	0.020	0.020	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.872	-0.902	21.743	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	16	CYS	0	-0.037	0.004	19.713	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.024	-0.007	25.871	0.011	0.011	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.018	-0.003	29.428	0.004	0.004	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.028	0.002	30.980	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	ASN	0	0.016	0.003	26.677	0.015	0.015	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.004	-0.008	26.067	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.045	-0.012	27.246	0.004	0.004	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.009	0.002	27.851	0.012	0.012	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.001	-0.010	22.220	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	25	HIS	0	0.041	0.013	22.943	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	26	TYR	0	-0.011	-0.009	23.955	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	CYS	0	0.018	0.012	19.181	0.010	0.010	0.000	0.000	0.000	0.000
29	A	28	ASN	0	0.037	0.023	18.703	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.052	-0.019	19.125	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.802	-0.884	19.683	-0.297	-0.297	0.000	0.000	0.000	0.000
32	A	31	CYS	0	-0.061	-0.026	12.722	0.040	0.040	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.031	-0.023	15.403	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.879	0.937	16.779	0.133	0.133	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.040	-0.004	18.575	0.016	0.016	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.020	-0.022	13.584	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.051	-0.013	12.469	-0.127	-0.127	0.000	0.000	0.000	0.000
38	A	37	ALA	0	-0.018	-0.003	11.043	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.923	-0.974	8.342	0.216	0.216	0.000	0.000	0.000	0.000
40	A	39	SER	0	-0.033	-0.032	12.529	0.048	0.048	0.000	0.000	0.000	0.000
41	A	40	GLY	0	0.004	-0.021	14.897	-0.098	-0.098	0.000	0.000	0.000	0.000
42	A	41	TYR	0	-0.064	-0.045	17.266	0.054	0.054	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.002	0.017	16.192	0.041	0.041	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.002	-0.015	21.218	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.039	0.028	23.726	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.034	0.013	20.163	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.029	-0.039	12.879	-0.116	-0.116	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.011	-0.009	11.176	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.127	0.060	7.765	0.078	0.078	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.045	-0.018	8.250	0.100	0.100	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.863	-0.930	5.649	-1.177	-1.177	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.818	-0.921	2.602	-11.982	-10.105	2.706	-1.517	-3.066	-0.017
53	A	55	ASP	-1	-0.812	-0.897	4.681	-1.324	-1.121	-0.001	-0.019	-0.183	0.000
54	A	56	LYS	1	0.776	0.883	8.130	1.580	1.580	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.003	-0.007	8.954	-0.234	-0.234	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.007	-0.012	8.107	0.119	0.119	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.007	0.007	11.656	0.023	0.023	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.045	-0.026	13.466	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	61	MET	0	-0.001	0.019	11.294	0.113	0.113	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.959	0.977	14.788	0.196	0.196	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.774	-0.873	15.093	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.002	0.000	16.146	0.016	0.016	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.004	0.000	17.483	0.019	0.019	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.890	0.932	9.288	0.395	0.395	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.835	0.883	15.080	0.025	0.025	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.043	-0.008	16.974	0.024	0.024	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.767	-0.839	12.477	-0.230	-0.230	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.026	-0.021	15.202	0.065	0.065	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.026	0.005	16.806	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.012	0.032	11.606	0.025	0.025	0.000	0.000	0.000	0.000

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