FMO DATABASE

FMODB ID: 9GKG2

Calculation Name: 1I7X-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I7X

Chain ID: B

ChEMBL ID:

UniProt ID: P09803

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-228326.244156
FMO2-HF: Nuclear repulsion	206313.545955
FMO2-HF: Total energy	-22012.698201
FMO2-MP2: Total energy	-22077.046041

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:628:VAL)

Summations of interaction energy for fragment #1(B:628:VAL)

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.
-16.526	-9.339	3.521	-4.398	-6.31	-0.019

Interaction energy analysis for fragmet #1(B:628:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.003

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	B	630	ARG	1	0.860	0.920	3.687	-2.837	-0.555	-0.007	-1.207	-1.069	0.004
4	B	631	ASN	0	-0.038	-0.021	4.185	-0.373	-0.291	-0.001	-0.009	-0.071	0.000
5	B	632	ASP	-1	-0.857	-0.931	8.081	0.335	0.335	0.000	0.000	0.000	0.000
6	B	633	VAL	0	-0.056	-0.031	11.899	-0.062	-0.062	0.000	0.000	0.000	0.000
7	B	634	ALA	0	0.014	0.008	14.342	0.014	0.014	0.000	0.000	0.000	0.000
8	B	635	PRO	0	0.036	0.020	17.889	-0.014	-0.014	0.000	0.000	0.000	0.000
9	B	636	THR	0	-0.018	-0.008	19.882	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	637	LEU	0	-0.033	-0.012	22.318	0.001	0.001	0.000	0.000	0.000	0.000
11	B	638	MET	0	-0.003	-0.005	25.826	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	639	SER	0	-0.052	-0.017	28.932	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	640	VAL	0	0.037	0.012	29.809	0.002	0.002	0.000	0.000	0.000	0.000
14	B	641	PRO	0	0.013	0.016	29.630	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	642	GLN	0	-0.053	-0.032	32.351	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	643	TYR	0	-0.052	-0.045	30.503	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	644	ARG	1	0.792	0.870	37.059	-0.031	-0.031	0.000	0.000	0.000	0.000
18	B	645	PRO	0	0.029	-0.003	40.387	0.001	0.001	0.000	0.000	0.000	0.000
19	B	646	ARG	1	0.953	0.984	42.169	-0.023	-0.023	0.000	0.000	0.000	0.000
20	B	647	PRO	0	-0.021	0.005	44.123	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	648	ALA	0	-0.003	-0.004	47.866	0.000	0.000	0.000	0.000	0.000	0.000
22	B	649	ASN	0	-0.019	-0.021	50.879	0.000	0.000	0.000	0.000	0.000	0.000
23	B	650	PRO	0	0.056	-0.002	50.963	0.001	0.001	0.000	0.000	0.000	0.000
24	B	651	ASP	-1	-0.907	-0.948	51.191	0.022	0.022	0.000	0.000	0.000	0.000
25	B	652	GLU	-1	-0.839	-0.890	48.587	0.026	0.026	0.000	0.000	0.000	0.000
26	B	653	ILE	0	-0.084	-0.031	46.043	0.001	0.001	0.000	0.000	0.000	0.000
27	B	654	GLY	0	0.037	0.017	46.151	0.002	0.002	0.000	0.000	0.000	0.000
28	B	655	ASN	0	-0.019	-0.026	45.836	0.000	0.000	0.000	0.000	0.000	0.000
29	B	656	PHE	0	-0.027	-0.012	41.065	0.001	0.001	0.000	0.000	0.000	0.000
30	B	657	ILE	0	-0.011	-0.007	40.483	0.001	0.001	0.000	0.000	0.000	0.000
31	B	658	ASP	-1	-0.847	-0.907	40.680	0.042	0.042	0.000	0.000	0.000	0.000
32	B	659	GLU	-1	-0.906	-0.944	40.742	0.034	0.034	0.000	0.000	0.000	0.000
33	B	660	ASN	0	-0.081	-0.042	37.412	0.004	0.004	0.000	0.000	0.000	0.000
34	B	661	LEU	0	0.036	0.020	35.405	0.001	0.001	0.000	0.000	0.000	0.000
35	B	662	LYS	1	0.964	0.984	35.483	-0.046	-0.046	0.000	0.000	0.000	0.000
36	B	663	ALA	0	-0.024	-0.008	35.008	0.003	0.003	0.000	0.000	0.000	0.000
37	B	664	ALA	0	0.002	-0.002	32.009	0.003	0.003	0.000	0.000	0.000	0.000
38	B	665	ASP	-1	-0.938	-0.970	30.731	0.077	0.077	0.000	0.000	0.000	0.000
39	B	666	SER	0	-0.087	-0.049	31.055	0.005	0.005	0.000	0.000	0.000	0.000
40	B	667	ASP	-1	-0.777	-0.827	27.710	0.059	0.059	0.000	0.000	0.000	0.000
41	B	668	PRO	0	-0.022	-0.024	25.418	0.007	0.007	0.000	0.000	0.000	0.000
42	B	669	THR	0	-0.082	-0.060	23.219	0.006	0.006	0.000	0.000	0.000	0.000
43	B	670	ALA	0	0.016	0.025	22.881	0.001	0.001	0.000	0.000	0.000	0.000
44	B	671	PRO	0	-0.024	0.002	19.307	0.009	0.009	0.000	0.000	0.000	0.000
45	B	672	PRO	0	-0.038	-0.023	18.283	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	673	TYR	0	-0.031	-0.042	15.714	-0.022	-0.022	0.000	0.000	0.000	0.000
47	B	674	ASP	-1	-0.900	-0.932	15.069	0.264	0.264	0.000	0.000	0.000	0.000
48	B	675	SER	0	0.025	0.005	10.138	0.049	0.049	0.000	0.000	0.000	0.000
49	B	676	LEU	0	-0.045	-0.019	8.645	0.073	0.073	0.000	0.000	0.000	0.000
50	B	677	LEU	0	-0.025	-0.011	2.724	-1.571	-0.827	0.979	-0.604	-1.119	0.006
51	B	678	VAL	0	-0.006	0.002	2.607	-0.906	0.006	0.288	-0.273	-0.927	0.001
52	B	679	PHE	0	-0.006	-0.013	2.394	-7.342	-4.694	2.261	-2.156	-2.753	-0.029
53	B	680	ASP	-1	-0.899	-0.955	3.937	-4.300	-3.781	0.001	-0.149	-0.371	-0.001
54	B	681	TYR	0	-0.044	-0.025	6.269	0.295	0.295	0.000	0.000	0.000	0.000
55	B	682	GLU	-1	-0.930	-0.953	8.394	-0.401	-0.401	0.000	0.000	0.000	0.000
56	B	683	GLY	0	-0.017	-0.004	11.711	0.104	0.104	0.000	0.000	0.000	0.000
57	B	684	SER	0	-0.055	-0.024	13.634	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:628:VAL)