FMO DATABASE

FMODB ID: YZ992

Calculation Name: 5JK7-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JK7

Chain ID: F

ChEMBL ID:

UniProt ID: Q9Y4B6

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	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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-455955.723433
FMO2-HF: Nuclear repulsion	425247.498784
FMO2-HF: Total energy	-30708.22465
FMO2-MP2: Total energy	-30799.68826

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(F:1:MET)

Summations of interaction energy for fragment #1(F: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.
9.23	0.908	0.817	8.223	-0.719	0.002

Interaction energy analysis for fragmet #1(F:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.009

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	F	3	GLN	0	-0.049	-0.015	2.546	9.345	1.023	0.817	8.223	-0.719	0.002
4	F	4	ALA	0	-0.016	0.007	6.294	-0.078	-0.078	0.000	0.000	0.000	0.000
5	F	5	PRO	0	-0.023	-0.021	9.812	0.003	0.003	0.000	0.000	0.000	0.000
6	F	6	GLU	-1	-0.970	-0.995	12.383	-0.011	-0.011	0.000	0.000	0.000	0.000
7	F	7	ASP	-1	-0.942	-0.960	15.444	-0.039	-0.039	0.000	0.000	0.000	0.000
8	F	8	GLN	0	-0.035	-0.011	18.669	0.019	0.019	0.000	0.000	0.000	0.000
9	F	9	GLY	0	-0.027	-0.027	21.005	-0.010	-0.010	0.000	0.000	0.000	0.000
10	F	10	PRO	0	0.046	0.046	23.149	0.005	0.005	0.000	0.000	0.000	0.000
11	F	11	GLN	0	0.012	-0.045	24.272	0.004	0.004	0.000	0.000	0.000	0.000
12	F	12	ARG	1	0.905	0.983	24.594	0.009	0.009	0.000	0.000	0.000	0.000
13	F	13	GLU	-1	-0.928	-0.956	29.031	-0.009	-0.009	0.000	0.000	0.000	0.000
14	F	14	PRO	0	0.048	0.030	31.289	0.001	0.001	0.000	0.000	0.000	0.000
15	F	15	TYR	0	-0.054	-0.039	29.664	0.001	0.001	0.000	0.000	0.000	0.000
16	F	16	ASN	0	-0.050	-0.042	34.344	-0.001	-0.001	0.000	0.000	0.000	0.000
17	F	17	GLU	-1	-0.851	-0.962	37.089	-0.002	-0.002	0.000	0.000	0.000	0.000
18	F	18	TRP	0	-0.010	0.079	30.950	0.000	0.000	0.000	0.000	0.000	0.000
19	F	19	THR	0	-0.078	-0.074	34.311	-0.001	-0.001	0.000	0.000	0.000	0.000
20	F	20	LEU	0	0.009	-0.019	36.034	0.000	0.000	0.000	0.000	0.000	0.000
21	F	21	GLU	-1	-0.912	-0.933	37.859	-0.007	-0.007	0.000	0.000	0.000	0.000
22	F	22	LEU	0	-0.015	0.013	33.229	0.000	0.000	0.000	0.000	0.000	0.000
23	F	23	LEU	0	-0.020	0.007	37.421	0.000	0.000	0.000	0.000	0.000	0.000
24	F	24	GLU	-1	-0.901	-1.008	39.593	-0.003	-0.003	0.000	0.000	0.000	0.000
25	F	25	GLU	-1	-0.931	-0.928	36.694	-0.013	-0.013	0.000	0.000	0.000	0.000
26	F	26	LEU	0	-0.044	-0.020	36.001	0.000	0.000	0.000	0.000	0.000	0.000
27	F	27	LYS	1	0.947	0.973	38.741	0.003	0.003	0.000	0.000	0.000	0.000
28	F	28	SER	0	-0.025	-0.011	42.273	0.000	0.000	0.000	0.000	0.000	0.000
29	F	29	GLU	-1	-0.826	-0.915	38.467	-0.010	-0.010	0.000	0.000	0.000	0.000
30	F	30	ALA	0	0.028	0.013	40.828	0.000	0.000	0.000	0.000	0.000	0.000
31	F	31	VAL	0	-0.098	-0.058	42.149	0.001	0.001	0.000	0.000	0.000	0.000
32	F	32	ARG	1	0.901	0.962	42.365	0.009	0.009	0.000	0.000	0.000	0.000
33	F	33	HIS	1	0.795	0.909	41.171	0.007	0.007	0.000	0.000	0.000	0.000
34	F	34	PHE	0	0.015	0.010	40.204	0.000	0.000	0.000	0.000	0.000	0.000
35	F	35	PRO	0	0.027	0.011	45.918	0.000	0.000	0.000	0.000	0.000	0.000
36	F	36	ARG	1	1.002	0.977	48.822	0.003	0.003	0.000	0.000	0.000	0.000
37	F	37	ILE	0	0.018	0.020	49.800	0.000	0.000	0.000	0.000	0.000	0.000
38	F	38	TRP	0	0.031	0.009	42.465	0.000	0.000	0.000	0.000	0.000	0.000
39	F	39	LEU	0	0.020	-0.013	43.600	0.000	0.000	0.000	0.000	0.000	0.000
40	F	40	HIS	0	0.009	0.042	45.964	0.000	0.000	0.000	0.000	0.000	0.000
41	F	41	ASN	0	0.004	0.000	48.260	0.000	0.000	0.000	0.000	0.000	0.000
42	F	42	LEU	0	-0.008	-0.008	42.125	0.000	0.000	0.000	0.000	0.000	0.000
43	F	43	GLY	0	-0.085	-0.013	44.617	0.000	0.000	0.000	0.000	0.000	0.000
44	F	44	GLN	0	0.119	0.011	45.706	0.000	0.000	0.000	0.000	0.000	0.000
45	F	45	HIS	0	-0.042	0.010	44.672	0.001	0.001	0.000	0.000	0.000	0.000
46	F	46	ILE	0	-0.018	0.009	40.292	0.000	0.000	0.000	0.000	0.000	0.000
47	F	47	TYR	0	0.032	-0.001	43.268	0.000	0.000	0.000	0.000	0.000	0.000
48	F	48	GLU	-1	-0.934	-0.970	45.804	0.003	0.003	0.000	0.000	0.000	0.000
49	F	49	THR	0	-0.119	-0.077	42.967	0.000	0.000	0.000	0.000	0.000	0.000
50	F	50	TYR	0	-0.053	0.000	37.043	0.001	0.001	0.000	0.000	0.000	0.000
51	F	51	GLY	0	0.034	0.031	42.421	0.000	0.000	0.000	0.000	0.000	0.000
52	F	52	ASP	-1	-0.955	-0.968	43.445	0.002	0.002	0.000	0.000	0.000	0.000
53	F	53	THR	0	-0.055	-0.037	40.099	0.000	0.000	0.000	0.000	0.000	0.000
54	F	54	TRP	0	0.050	0.006	36.972	0.000	0.000	0.000	0.000	0.000	0.000
55	F	55	ALA	0	0.076	0.039	35.644	0.000	0.000	0.000	0.000	0.000	0.000
56	F	56	GLY	0	-0.014	-0.036	36.460	0.000	0.000	0.000	0.000	0.000	0.000
57	F	57	VAL	0	0.013	0.020	37.059	-0.001	-0.001	0.000	0.000	0.000	0.000
58	F	58	GLU	-1	-0.879	-0.977	32.359	0.001	0.001	0.000	0.000	0.000	0.000
59	F	59	ALA	0	-0.032	0.024	34.035	0.000	0.000	0.000	0.000	0.000	0.000
60	F	60	ILE	0	0.011	0.001	36.367	0.000	0.000	0.000	0.000	0.000	0.000
61	F	61	ILE	0	0.017	-0.004	33.272	0.000	0.000	0.000	0.000	0.000	0.000
62	F	62	ARG	1	0.953	0.973	27.328	-0.005	-0.005	0.000	0.000	0.000	0.000
63	F	63	ILE	0	0.033	0.015	33.820	0.000	0.000	0.000	0.000	0.000	0.000
64	F	64	LEU	0	-0.028	-0.019	36.851	0.000	0.000	0.000	0.000	0.000	0.000
65	F	65	GLN	0	0.036	-0.002	31.669	0.000	0.000	0.000	0.000	0.000	0.000
66	F	66	GLN	0	-0.007	0.008	31.069	-0.001	-0.001	0.000	0.000	0.000	0.000
67	F	67	LEU	0	-0.014	0.013	34.008	0.000	0.000	0.000	0.000	0.000	0.000
68	F	68	LEU	0	0.010	0.004	35.878	0.000	0.000	0.000	0.000	0.000	0.000
69	F	69	PHE	0	0.001	0.018	28.854	-0.001	-0.001	0.000	0.000	0.000	0.000
70	F	70	ILE	0	-0.004	-0.013	33.655	0.000	0.000	0.000	0.000	0.000	0.000
71	F	71	HIS	0	-0.032	-0.030	35.580	-0.001	-0.001	0.000	0.000	0.000	0.000
72	F	72	PHE	0	-0.025	-0.013	31.182	0.000	0.000	0.000	0.000	0.000	0.000
73	F	73	ARG	1	0.920	0.960	27.254	0.005	0.005	0.000	0.000	0.000	0.000
74	F	74	ILE	0	-0.055	0.001	34.715	0.000	0.000	0.000	0.000	0.000	0.000

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