FMO DATABASE

FMODB ID: 98M42

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	OptHSide
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	-460380.145698
FMO2-HF: Nuclear repulsion	429009.113824
FMO2-HF: Total energy	-31371.031874
FMO2-MP2: Total energy	-31454.357877

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.
-11.441	-6.312	0.7	-2.465	-3.365	-0.012

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 : -0.041 / q_NPA : -0.025

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	0.793	0.904	3.673	2.182	4.248	-0.001	-0.998	-1.068	0.002
4	A	3	ASN	0	-0.022	-0.015	5.658	0.395	0.395	0.000	0.000	0.000	0.000
5	A	4	GLY	0	-0.011	-0.012	9.397	-0.162	-0.162	0.000	0.000	0.000	0.000
6	A	5	TYR	0	-0.022	-0.018	11.890	0.063	0.063	0.000	0.000	0.000	0.000
7	A	6	PRO	0	0.010	0.026	13.687	-0.090	-0.090	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.036	-0.020	14.645	0.130	0.130	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.741	-0.859	16.770	-0.445	-0.445	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.946	0.962	19.443	0.278	0.278	0.000	0.000	0.000	0.000
11	A	10	ASN	0	-0.128	-0.072	21.466	0.027	0.027	0.000	0.000	0.000	0.000
12	A	11	GLY	0	-0.001	-0.004	18.964	0.016	0.016	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.879	0.939	19.993	0.375	0.375	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.064	0.040	17.676	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.001	0.002	19.982	0.018	0.018	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.899	-0.929	22.021	-0.223	-0.223	0.000	0.000	0.000	0.000
17	A	16	CYS	0	-0.034	0.019	19.673	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.029	-0.008	26.003	0.008	0.008	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.037	0.012	29.292	0.006	0.006	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.033	-0.003	31.016	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	ASN	0	-0.011	-0.012	27.026	0.015	0.015	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.001	-0.005	26.206	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.058	-0.011	26.916	0.001	0.001	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.013	0.006	27.713	0.010	0.010	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.020	-0.006	22.133	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	25	HIS	0	0.041	0.016	22.892	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	26	TYR	0	-0.027	-0.015	23.863	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	27	CYS	0	0.001	-0.005	19.185	0.008	0.008	0.000	0.000	0.000	0.000
29	A	28	ASN	0	0.039	0.032	18.650	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.057	-0.029	19.130	0.007	0.007	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.843	-0.903	20.229	-0.289	-0.289	0.000	0.000	0.000	0.000
32	A	31	CYS	0	-0.069	-0.028	12.908	0.061	0.061	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.046	-0.015	15.559	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.904	0.940	16.756	0.122	0.122	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.033	0.000	18.871	0.017	0.017	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.025	-0.023	13.916	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.034	-0.003	12.743	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	37	ALA	0	-0.034	-0.017	11.172	0.007	0.007	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.928	-0.982	8.328	0.191	0.191	0.000	0.000	0.000	0.000
40	A	39	SER	0	-0.035	-0.037	12.601	0.044	0.044	0.000	0.000	0.000	0.000
41	A	40	GLY	0	0.017	-0.012	14.851	-0.111	-0.111	0.000	0.000	0.000	0.000
42	A	41	TYR	0	-0.062	-0.044	17.327	0.069	0.069	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.005	0.017	16.283	0.057	0.057	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.007	-0.022	21.154	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.043	0.025	23.638	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.045	0.011	20.388	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.023	-0.035	12.581	-0.130	-0.130	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.006	-0.003	11.113	-0.159	-0.159	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.111	0.046	7.539	0.126	0.126	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.040	-0.015	8.339	0.275	0.275	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.880	-0.937	5.761	-1.154	-1.154	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.826	-0.942	2.819	-13.522	-10.637	0.702	-1.457	-2.130	-0.014
53	A	55	ASP	-1	-0.828	-0.891	5.056	-1.267	-1.089	-0.001	-0.010	-0.167	0.000
54	A	56	LYS	1	0.784	0.887	8.320	1.520	1.520	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.017	0.003	9.497	-0.295	-0.295	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.002	0.000	8.375	0.157	0.157	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.013	-0.005	12.005	0.023	0.023	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.034	-0.019	13.526	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.006	0.010	11.582	0.125	0.125	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.961	0.980	14.867	0.256	0.256	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.761	-0.878	15.174	-0.220	-0.220	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.028	-0.013	16.345	0.015	0.015	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.013	0.001	17.513	0.025	0.025	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.923	0.943	9.397	0.721	0.721	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.829	0.892	15.107	0.128	0.128	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.046	-0.010	16.818	0.026	0.026	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.756	-0.830	12.354	-0.530	-0.530	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.006	-0.009	15.039	0.072	0.072	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.009	-0.001	17.128	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.000	0.048	11.620	0.031	0.031	0.000	0.000	0.000	0.000

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