FMO DATABASE

FMODB ID: 98GM2

Calculation Name: 1B6Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B6Q

Chain ID: A

ChEMBL ID:

UniProt ID: P03051

Base Structure: X-ray

Registration Date: 2023-09-21

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	55
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-258079.139333
FMO2-HF: Nuclear repulsion	234818.395805
FMO2-HF: Total energy	-23260.743527
FMO2-MP2: Total energy	-23325.869248

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.
-6.775	-5.292	16.954	-5.434	-13.003	-0.029

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 : 0.019 / 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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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	LYS	1	0.970	0.923	2.887	-4.067	-1.014	0.341	-1.698	-1.696	-0.002
4	A	4	GLN	0	0.056	0.026	5.031	0.018	0.211	-0.001	-0.010	-0.182	0.000
5	A	5	GLU	-1	-0.784	-0.892	2.131	-5.590	-5.309	8.137	-3.805	-4.613	-0.029
6	A	6	LYS	1	0.889	0.967	2.157	0.452	0.036	8.267	-2.254	-5.597	0.002
7	A	7	THR	0	-0.071	-0.027	2.968	2.807	0.603	0.145	2.445	-0.386	0.000
8	A	8	ALA	0	0.047	0.027	5.770	0.250	0.250	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.017	0.010	3.203	-0.192	0.384	0.065	-0.112	-0.529	0.000
10	A	10	ASN	0	0.015	-0.001	5.407	0.444	0.444	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.027	0.032	7.486	0.056	0.056	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.031	0.013	8.704	0.054	0.054	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.854	0.907	5.743	-0.888	-0.888	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.005	0.010	10.745	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.049	0.022	13.154	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.940	0.976	9.397	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.010	-0.005	14.966	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.027	0.006	16.850	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.022	0.005	18.465	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.025	-0.017	18.524	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.011	0.017	21.292	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.002	-0.013	22.207	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.006	0.020	24.406	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.990	-1.007	24.530	0.048	0.048	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.937	0.960	27.314	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.049	0.042	27.377	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.088	-0.037	29.559	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-1.023	-1.017	32.572	0.018	0.018	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.062	-0.012	32.810	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.883	-0.933	35.959	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.043	-0.045	36.745	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.874	-0.940	36.367	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.886	-0.930	35.770	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.064	-0.047	32.613	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.029	-0.013	31.939	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.849	-0.923	32.824	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.083	-0.041	28.291	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.080	-0.061	27.932	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.916	-0.947	28.058	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.041	0.029	29.192	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.051	-0.027	23.056	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.065	-0.018	24.386	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.825	-0.923	25.428	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.048	-0.037	24.314	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.066	-0.027	21.021	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.884	-0.951	21.774	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.968	-0.982	24.187	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.009	0.008	19.514	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.017	0.002	19.209	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.994	0.979	21.145	0.050	0.050	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.002	-0.006	22.816	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.156	-0.070	18.563	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.038	-0.005	20.704	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.041	-0.001	22.645	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.873	0.924	19.947	0.134	0.134	0.000	0.000	0.000	0.000

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