FMO DATABASE

FMODB ID: YZR42

Calculation Name: 5M97-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5M97

Chain ID: B

ChEMBL ID:

UniProt ID: Q10113

Base Structure: X-ray

Registration Date: 2023-06-22

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	67
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-352626.535333
FMO2-HF: Nuclear repulsion	323840.361417
FMO2-HF: Total energy	-28786.173916
FMO2-MP2: Total energy	-28868.025445

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(B:6:GLN)

Summations of interaction energy for fragment #1(B:6:GLN)

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.
-6.856	-2.537	0.481	-1.709	-3.091	0.001

Interaction energy analysis for fragmet #1(B:6:GLN)

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 : 0.004

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

Sort

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	B	8	GLN	0	0.052	0.008	3.280	-4.378	-2.211	0.024	-0.912	-1.280	0.004
4	B	9	GLN	0	0.016	0.027	2.647	-3.377	-1.615	0.457	-0.641	-1.577	-0.003
5	B	10	GLN	0	0.020	0.017	4.060	0.736	1.126	0.000	-0.156	-0.234	0.000
6	B	11	ILE	0	0.020	0.004	5.920	0.452	0.452	0.000	0.000	0.000	0.000
7	B	12	THR	0	0.039	0.015	7.283	0.109	0.109	0.000	0.000	0.000	0.000
8	B	13	SER	0	-0.096	-0.043	8.087	0.123	0.123	0.000	0.000	0.000	0.000
9	B	14	LEU	0	0.019	0.009	9.885	0.176	0.176	0.000	0.000	0.000	0.000
10	B	15	GLU	-1	-0.929	-0.964	11.787	-0.063	-0.063	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.042	-0.032	12.515	0.065	0.065	0.000	0.000	0.000	0.000
12	B	17	GLN	0	0.015	0.011	14.030	0.033	0.033	0.000	0.000	0.000	0.000
13	B	18	LEU	0	-0.035	-0.011	15.830	0.068	0.068	0.000	0.000	0.000	0.000
14	B	19	TYR	0	-0.083	-0.063	17.502	0.054	0.054	0.000	0.000	0.000	0.000
15	B	20	GLU	-1	-0.878	-0.941	17.518	-0.617	-0.617	0.000	0.000	0.000	0.000
16	B	21	VAL	0	-0.027	-0.025	19.700	0.038	0.038	0.000	0.000	0.000	0.000
17	B	22	ASN	0	-0.009	-0.010	21.607	0.048	0.048	0.000	0.000	0.000	0.000
18	B	23	GLU	-1	-0.885	-0.914	23.482	-0.272	-0.272	0.000	0.000	0.000	0.000
19	B	24	THR	0	-0.040	-0.019	24.163	0.014	0.014	0.000	0.000	0.000	0.000
20	B	25	MET	0	-0.012	0.005	25.861	0.022	0.022	0.000	0.000	0.000	0.000
21	B	26	PHE	0	-0.009	-0.026	26.365	0.018	0.018	0.000	0.000	0.000	0.000
22	B	27	GLY	0	-0.028	-0.003	29.264	0.012	0.012	0.000	0.000	0.000	0.000
23	B	28	LEU	0	0.019	0.004	28.835	0.010	0.010	0.000	0.000	0.000	0.000
24	B	29	GLU	-1	-0.879	-0.915	31.846	-0.064	-0.064	0.000	0.000	0.000	0.000
25	B	30	ARG	1	0.973	0.970	30.168	0.157	0.157	0.000	0.000	0.000	0.000
26	B	31	GLU	-1	-0.926	-0.950	34.613	-0.152	-0.152	0.000	0.000	0.000	0.000
27	B	32	ARG	1	0.718	0.833	35.311	0.081	0.081	0.000	0.000	0.000	0.000
28	B	33	ASP	-1	-0.844	-0.922	37.834	-0.064	-0.064	0.000	0.000	0.000	0.000
29	B	34	PHE	0	-0.027	0.012	39.555	0.006	0.006	0.000	0.000	0.000	0.000
30	B	35	TYR	0	-0.003	-0.028	38.778	0.007	0.007	0.000	0.000	0.000	0.000
31	B	36	PHE	0	-0.015	0.005	42.166	0.007	0.007	0.000	0.000	0.000	0.000
32	B	37	ASN	0	0.023	-0.009	43.017	0.011	0.011	0.000	0.000	0.000	0.000
33	B	38	LYS	1	0.862	0.951	44.739	0.089	0.089	0.000	0.000	0.000	0.000
34	B	39	LEU	0	-0.036	-0.024	45.797	0.004	0.004	0.000	0.000	0.000	0.000
35	B	40	ARG	1	0.992	1.010	47.870	0.041	0.041	0.000	0.000	0.000	0.000
36	B	41	GLU	-1	-0.914	-0.972	49.354	-0.057	-0.057	0.000	0.000	0.000	0.000
37	B	42	ILE	0	-0.030	-0.022	51.057	0.003	0.003	0.000	0.000	0.000	0.000
38	B	43	GLU	-1	-0.940	-0.964	51.891	-0.033	-0.033	0.000	0.000	0.000	0.000
39	B	44	ILE	0	-0.007	-0.017	52.482	0.003	0.003	0.000	0.000	0.000	0.000
40	B	45	LEU	0	-0.025	0.026	55.851	0.003	0.003	0.000	0.000	0.000	0.000
41	B	46	VAL	0	-0.013	-0.029	57.606	0.002	0.002	0.000	0.000	0.000	0.000
42	B	47	GLN	0	0.015	0.007	55.603	0.004	0.004	0.000	0.000	0.000	0.000
43	B	48	THR	0	-0.042	-0.019	59.315	0.003	0.003	0.000	0.000	0.000	0.000
44	B	49	HIS	0	0.000	0.021	61.800	0.001	0.001	0.000	0.000	0.000	0.000
45	B	50	LEU	0	-0.042	-0.024	62.056	0.001	0.001	0.000	0.000	0.000	0.000
46	B	51	THR	0	-0.056	-0.035	63.229	0.002	0.002	0.000	0.000	0.000	0.000
47	B	52	THR	0	-0.068	-0.038	63.627	0.000	0.000	0.000	0.000	0.000	0.000
48	B	53	SER	0	0.018	-0.002	64.526	0.000	0.000	0.000	0.000	0.000	0.000
49	B	54	PRO	0	-0.041	0.011	65.356	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	55	MET	0	-0.029	-0.009	61.394	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	56	SER	0	0.042	0.020	66.620	0.000	0.000	0.000	0.000	0.000	0.000
52	B	57	MET	0	0.051	0.007	64.283	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	58	GLU	-1	-0.940	-0.970	64.007	-0.046	-0.046	0.000	0.000	0.000	0.000
54	B	59	ASN	0	0.018	0.002	62.684	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	60	MET	0	0.015	-0.004	60.243	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	61	LEU	0	0.001	-0.004	59.446	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	62	GLU	-1	-0.819	-0.862	58.425	-0.058	-0.058	0.000	0.000	0.000	0.000
58	B	63	ARG	1	0.854	0.884	55.900	0.051	0.051	0.000	0.000	0.000	0.000
59	B	64	ILE	0	0.017	0.005	54.480	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	65	GLN	0	-0.023	-0.017	53.653	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	66	ALA	0	-0.032	-0.017	52.985	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	67	ILE	0	0.000	0.020	49.909	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	68	LEU	0	-0.066	-0.040	49.238	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	69	TYR	0	-0.026	-0.018	48.163	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	70	SER	0	-0.019	0.015	47.876	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	71	THR	0	0.019	-0.002	43.783	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	72	GLU	-1	-0.969	-0.974	43.050	-0.087	-0.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:GLN)