FMO DATABASE

FMODB ID: R9198

Calculation Name: 5J2Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J2Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X7H4

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	-448046.684333
FMO2-HF: Nuclear repulsion	419494.050995
FMO2-HF: Total energy	-28552.633338
FMO2-MP2: Total energy	-28636.243894

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:7:THR)

Summations of interaction energy for fragment #1(A:7:THR)

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.
-1.139	2.333	0.512	-1.481	-2.501	-0.004

Interaction energy analysis for fragmet #1(A:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.007

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	9	PRO	0	-0.005	-0.004	2.475	-2.300	0.205	0.343	-1.186	-1.661	-0.002
4	A	10	GLN	0	0.028	0.016	4.035	-0.720	-0.410	0.002	-0.068	-0.243	0.000
5	A	11	ASN	0	0.035	0.016	2.645	0.154	0.811	0.167	-0.227	-0.597	-0.002
6	A	12	MET	0	-0.020	0.003	6.474	0.445	0.445	0.000	0.000	0.000	0.000
7	A	13	ALA	0	0.039	0.028	9.123	0.208	0.208	0.000	0.000	0.000	0.000
8	A	14	PHE	0	0.038	0.015	8.983	0.147	0.147	0.000	0.000	0.000	0.000
9	A	15	ARG	1	0.957	0.986	9.046	0.302	0.302	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.028	0.004	11.817	0.087	0.087	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.864	0.945	14.406	0.403	0.403	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.018	0.019	14.810	0.048	0.048	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.022	-0.005	15.760	0.047	0.047	0.000	0.000	0.000	0.000
14	A	20	ARG	1	0.814	0.886	18.127	0.235	0.235	0.000	0.000	0.000	0.000
15	A	21	THR	0	-0.023	-0.030	19.230	0.020	0.020	0.000	0.000	0.000	0.000
16	A	22	ALA	0	-0.035	-0.016	20.435	0.019	0.019	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.795	0.888	21.913	0.101	0.101	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.857	0.941	24.243	0.094	0.094	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.730	-0.820	23.847	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	26	SER	0	0.028	-0.004	24.163	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	27	GLN	0	-0.019	-0.028	20.407	0.015	0.015	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.829	-0.917	23.496	-0.138	-0.138	0.000	0.000	0.000	0.000
23	A	29	THR	0	-0.021	0.009	26.382	0.001	0.001	0.000	0.000	0.000	0.000
24	A	30	PHE	0	0.024	-0.002	17.794	0.005	0.005	0.000	0.000	0.000	0.000
25	A	31	TRP	0	-0.015	-0.026	15.305	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	32	SER	0	0.028	0.022	22.072	0.005	0.005	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.742	0.858	23.076	0.111	0.111	0.000	0.000	0.000	0.000
28	A	34	PHE	0	-0.005	-0.004	18.645	0.006	0.006	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.002	0.011	21.931	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	36	ILE	0	-0.066	-0.024	17.901	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	37	SER	0	0.050	0.018	22.252	0.001	0.001	0.000	0.000	0.000	0.000
32	A	38	GLN	0	0.076	0.017	22.835	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	39	SER	0	-0.024	-0.004	23.022	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	40	CYS	0	0.017	0.010	18.733	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.064	0.034	19.041	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	42	SER	0	-0.073	-0.046	18.338	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.871	0.916	18.513	0.260	0.260	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.037	0.007	14.679	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.732	-0.829	13.695	-0.351	-0.351	0.000	0.000	0.000	0.000
40	A	46	ASN	0	-0.080	-0.050	14.744	0.003	0.003	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.022	0.021	11.877	0.016	0.016	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.850	-0.890	12.584	-0.384	-0.384	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.035	-0.028	10.312	-0.207	-0.207	0.000	0.000	0.000	0.000
44	A	50	LEU	0	0.008	0.017	9.385	0.136	0.136	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.009	0.004	10.256	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	52	PHE	0	0.055	0.017	7.085	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	53	PRO	0	0.039	0.010	10.881	0.041	0.041	0.000	0.000	0.000	0.000
48	A	54	ILE	0	0.044	0.022	13.737	0.037	0.037	0.000	0.000	0.000	0.000
49	A	55	TYR	0	0.017	0.014	6.488	0.053	0.053	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.024	-0.010	10.644	0.078	0.078	0.000	0.000	0.000	0.000
51	A	57	LEU	0	0.012	0.007	12.310	0.037	0.037	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.022	-0.015	12.633	0.014	0.014	0.000	0.000	0.000	0.000
53	A	59	HIS	0	-0.067	-0.038	10.631	0.032	0.032	0.000	0.000	0.000	0.000
54	A	60	PHE	0	0.022	-0.003	12.643	0.024	0.024	0.000	0.000	0.000	0.000
55	A	61	TYR	0	-0.091	-0.060	15.942	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.046	-0.029	13.301	0.000	0.000	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.906	-0.931	14.431	0.178	0.178	0.000	0.000	0.000	0.000
58	A	64	GLY	0	-0.008	-0.004	16.275	0.013	0.013	0.000	0.000	0.000	0.000
59	A	65	GLN	0	-0.092	-0.046	17.627	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.008	0.005	18.710	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	67	THR	0	0.019	-0.019	21.723	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.743	-0.864	24.613	-0.079	-0.079	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.913	0.965	26.127	0.021	0.021	0.000	0.000	0.000	0.000
64	A	70	GLN	0	0.094	0.063	25.098	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.016	0.002	21.797	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	72	ALA	0	-0.041	-0.027	26.101	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.902	-0.967	29.578	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	74	LEU	0	-0.037	-0.014	25.439	0.001	0.001	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.839	0.929	27.416	0.090	0.090	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.011	0.025	29.972	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:THR)