FMO DATABASE

FMODB ID: LN7Z9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-459951.399262
FMO2-HF: Nuclear repulsion	428580.81269
FMO2-HF: Total energy	-31370.586572
FMO2-MP2: Total energy	-31453.902346

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.
-11.026	-5.814	0.336	-2.43	-3.116	-0.011

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 : -0.028 / q_NPA : -0.022

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	0.835	0.933	3.538	2.244	4.335	0.001	-0.987	-1.104	0.002
4	A	3	ASN	0	-0.015	-0.004	5.853	0.306	0.306	0.000	0.000	0.000	0.000
5	A	4	GLY	0	-0.014	-0.012	9.602	-0.141	-0.141	0.000	0.000	0.000	0.000
6	A	5	TYR	0	-0.045	-0.035	12.082	0.058	0.058	0.000	0.000	0.000	0.000
7	A	6	PRO	0	0.008	0.023	13.739	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.023	-0.013	14.701	0.124	0.124	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.776	-0.876	16.888	-0.444	-0.444	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.940	0.948	19.521	0.276	0.276	0.000	0.000	0.000	0.000
11	A	10	ASN	0	-0.103	-0.054	21.525	0.018	0.018	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.000	0.004	19.048	0.014	0.014	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.890	0.944	20.079	0.345	0.345	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.037	0.031	17.906	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	14	THR	0	0.034	0.020	20.130	0.019	0.019	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.920	-0.956	22.094	-0.209	-0.209	0.000	0.000	0.000	0.000
17	A	16	CYS	0	-0.057	0.013	19.841	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.043	0.009	26.133	0.007	0.007	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.041	0.017	29.441	0.005	0.005	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.053	0.003	31.182	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	ASN	0	-0.011	-0.016	27.108	0.014	0.014	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.003	-0.004	26.355	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.052	-0.006	27.078	0.002	0.002	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.022	0.001	27.673	0.012	0.012	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.019	-0.006	22.224	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	25	HIS	0	0.053	0.019	22.871	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	26	TYR	0	0.040	0.037	23.844	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	27	CYS	0	0.000	-0.004	19.237	0.011	0.011	0.000	0.000	0.000	0.000
29	A	28	ASN	0	0.042	0.029	18.804	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.064	-0.039	19.113	0.007	0.007	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.907	-0.950	20.326	-0.260	-0.260	0.000	0.000	0.000	0.000
32	A	31	CYS	0	-0.066	-0.028	12.981	0.049	0.049	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.047	-0.007	15.559	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.910	0.942	16.744	0.092	0.092	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.021	0.010	18.623	0.011	0.011	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.036	-0.029	13.833	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.040	-0.010	12.524	-0.112	-0.112	0.000	0.000	0.000	0.000
38	A	37	ALA	0	-0.022	-0.012	11.158	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.979	-0.989	9.344	0.342	0.342	0.000	0.000	0.000	0.000
40	A	39	SER	0	-0.039	-0.037	12.584	0.039	0.039	0.000	0.000	0.000	0.000
41	A	40	GLY	0	0.016	-0.011	14.830	-0.105	-0.105	0.000	0.000	0.000	0.000
42	A	41	TYR	0	-0.064	-0.060	17.305	0.057	0.057	0.000	0.000	0.000	0.000
43	A	43	CYS	0	0.015	0.022	16.548	0.054	0.054	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.004	-0.012	21.363	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.040	0.023	23.853	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.044	0.007	20.534	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.019	-0.026	12.881	-0.128	-0.128	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.011	-0.007	11.044	-0.132	-0.132	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.093	0.034	7.512	0.102	0.102	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.033	-0.024	8.382	0.197	0.197	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.907	-0.961	5.657	-1.194	-1.194	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.890	-0.969	2.920	-12.723	-9.788	0.336	-1.432	-1.839	-0.013
53	A	55	ASP	-1	-0.890	-0.940	4.914	-1.387	-1.201	-0.001	-0.011	-0.173	0.000
54	A	56	LYS	1	0.879	0.955	8.272	1.514	1.514	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.021	0.005	9.585	-0.272	-0.272	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.005	-0.001	8.490	0.142	0.142	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.017	-0.009	12.144	0.014	0.014	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.035	-0.019	13.694	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.002	0.003	11.712	0.110	0.110	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.968	0.985	15.051	0.226	0.226	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.825	-0.921	14.591	-0.278	-0.278	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.080	-0.043	16.502	0.025	0.025	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.017	0.002	17.808	0.027	0.027	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.941	0.970	9.981	0.459	0.459	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.931	0.958	15.339	0.062	0.062	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.044	-0.008	17.025	0.027	0.027	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.777	-0.852	12.339	-0.327	-0.327	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.004	-0.012	14.938	0.067	0.067	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.000	-0.009	17.036	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.023	0.058	11.630	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)