FMO DATABASE

FMODB ID: J3739

Calculation Name: 1I7X-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I7X

Chain ID: D

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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-227586.408662
FMO2-HF: Nuclear repulsion	202105.547675
FMO2-HF: Total energy	-25480.860987
FMO2-MP2: Total energy	-25555.190566

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(D:630:ARG)

Summations of interaction energy for fragment #1(D:630:ARG)

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.
-279.393	-281.269	37.355	-16.623	-18.855	-0.162

Interaction energy analysis for fragmet #1(D:630:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.881

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	D	632	ASP	-1	-0.801	-0.903	1.772	-126.659	-133.561	24.593	-9.649	-8.042	-0.111
4	D	633	VAL	0	-0.058	-0.033	4.003	8.922	9.217	0.006	-0.097	-0.204	0.000
5	D	634	ALA	0	0.043	0.044	7.302	0.799	0.799	0.000	0.000	0.000	0.000
6	D	635	PRO	0	-0.070	-0.026	8.949	3.977	3.977	0.000	0.000	0.000	0.000
7	D	654	GLY	0	0.013	-0.010	36.109	0.074	0.074	0.000	0.000	0.000	0.000
8	D	655	ASN	0	0.027	0.007	33.946	-0.145	-0.145	0.000	0.000	0.000	0.000
9	D	656	PHE	0	-0.001	0.004	30.363	-0.137	-0.137	0.000	0.000	0.000	0.000
10	D	657	ILE	0	-0.002	0.005	28.545	-0.306	-0.306	0.000	0.000	0.000	0.000
11	D	658	ASP	-1	-0.869	-0.944	28.274	-10.409	-10.409	0.000	0.000	0.000	0.000
12	D	659	GLU	-1	-0.871	-0.912	28.867	-10.336	-10.336	0.000	0.000	0.000	0.000
13	D	660	ASN	0	-0.041	-0.039	25.308	-0.002	-0.002	0.000	0.000	0.000	0.000
14	D	661	LEU	0	-0.022	0.002	22.839	-0.414	-0.414	0.000	0.000	0.000	0.000
15	D	662	LYS	1	0.853	0.914	22.960	9.970	9.970	0.000	0.000	0.000	0.000
16	D	663	ALA	0	-0.019	0.011	22.614	-0.380	-0.380	0.000	0.000	0.000	0.000
17	D	664	ALA	0	-0.021	-0.011	19.604	-0.629	-0.629	0.000	0.000	0.000	0.000
18	D	665	ASP	-1	-0.913	-0.963	18.197	-14.952	-14.952	0.000	0.000	0.000	0.000
19	D	666	SER	0	-0.110	-0.076	18.277	-0.465	-0.465	0.000	0.000	0.000	0.000
20	D	667	ASP	-1	-0.793	-0.866	16.273	-18.344	-18.344	0.000	0.000	0.000	0.000
21	D	668	PRO	0	-0.046	-0.030	15.078	-1.209	-1.209	0.000	0.000	0.000	0.000
22	D	669	THR	0	-0.071	-0.053	13.061	-0.996	-0.996	0.000	0.000	0.000	0.000
23	D	670	ALA	0	0.005	0.025	12.383	-1.220	-1.220	0.000	0.000	0.000	0.000
24	D	671	PRO	0	-0.046	-0.009	7.578	-1.273	-1.273	0.000	0.000	0.000	0.000
25	D	672	PRO	0	-0.036	-0.022	6.132	2.138	2.138	0.000	0.000	0.000	0.000
26	D	673	TYR	0	-0.026	-0.044	4.923	3.887	3.887	0.000	0.000	0.000	0.000
27	D	674	ASP	-1	-0.887	-0.927	4.193	-42.916	-42.741	-0.001	-0.028	-0.146	0.000
28	D	675	SER	0	-0.045	-0.043	2.246	-22.107	-21.088	7.587	-3.339	-5.267	-0.023
29	D	676	LEU	0	-0.004	0.015	3.875	3.531	4.270	0.012	-0.197	-0.553	0.000
30	D	677	LEU	0	-0.012	-0.022	2.387	-12.649	-9.958	5.137	-3.309	-4.519	-0.027
31	D	678	VAL	0	-0.012	0.006	3.598	2.675	2.782	0.021	-0.004	-0.124	-0.001
32	D	679	PHE	0	0.009	-0.010	6.270	-0.665	-0.665	0.000	0.000	0.000	0.000
33	D	680	ASP	-1	-0.893	-0.936	9.314	-19.303	-19.303	0.000	0.000	0.000	0.000
34	D	681	TYR	0	-0.074	-0.046	12.011	1.000	1.000	0.000	0.000	0.000	0.000
35	D	682	GLU	-1	-0.926	-0.959	14.469	-12.449	-12.449	0.000	0.000	0.000	0.000
36	D	683	GLY	0	-0.027	-0.002	17.867	0.510	0.510	0.000	0.000	0.000	0.000
37	D	684	SER	0	-0.048	-0.025	19.749	0.370	0.370	0.000	0.000	0.000	0.000
38	D	698	GLU	-1	-0.985	-1.006	51.147	-5.763	-5.763	0.000	0.000	0.000	0.000
39	D	699	SER	0	-0.091	-0.046	53.049	0.046	0.046	0.000	0.000	0.000	0.000
40	D	700	ASP	-1	-0.787	-0.886	55.853	-4.984	-4.984	0.000	0.000	0.000	0.000
41	D	701	GLN	0	-0.111	-0.073	59.357	0.010	0.010	0.000	0.000	0.000	0.000
42	D	702	ASP	-1	-0.838	-0.911	62.799	-4.517	-4.517	0.000	0.000	0.000	0.000
43	D	703	GLN	0	-0.107	-0.057	64.157	-0.016	-0.016	0.000	0.000	0.000	0.000
44	D	704	ASP	-1	-0.895	-0.930	67.608	-4.287	-4.287	0.000	0.000	0.000	0.000
45	D	705	TYR	0	-0.020	-0.035	64.750	-0.100	-0.100	0.000	0.000	0.000	0.000
46	D	706	ASP	-1	-0.880	-0.925	69.510	-4.131	-4.131	0.000	0.000	0.000	0.000
47	D	707	TYR	0	0.002	-0.002	65.630	0.042	0.042	0.000	0.000	0.000	0.000
48	D	708	LEU	0	-0.059	-0.024	67.627	0.014	0.014	0.000	0.000	0.000	0.000
49	D	709	ASN	0	-0.106	-0.068	71.499	0.036	0.036	0.000	0.000	0.000	0.000
50	D	710	GLU	-1	-0.929	-0.937	73.768	-3.943	-3.943	0.000	0.000	0.000	0.000
51	D	711	TRP	0	-0.058	-0.023	65.888	-0.043	-0.043	0.000	0.000	0.000	0.000
52	D	712	GLY	0	0.002	-0.002	73.013	0.053	0.053	0.000	0.000	0.000	0.000
53	D	713	ASN	0	0.041	-0.003	74.317	-0.066	-0.066	0.000	0.000	0.000	0.000
54	D	714	ARG	1	0.894	0.938	69.285	4.352	4.352	0.000	0.000	0.000	0.000
55	D	715	PHE	0	0.060	0.037	67.069	-0.039	-0.039	0.000	0.000	0.000	0.000
56	D	716	LYS	1	0.829	0.916	72.136	3.891	3.891	0.000	0.000	0.000	0.000
57	D	717	LYS	1	0.946	0.964	73.503	4.133	4.133	0.000	0.000	0.000	0.000
58	D	718	LEU	0	-0.006	-0.006	67.776	-0.014	-0.014	0.000	0.000	0.000	0.000
59	D	719	ALA	0	0.086	0.042	71.446	-0.017	-0.017	0.000	0.000	0.000	0.000
60	D	720	ASP	-1	-0.829	-0.903	73.619	-3.933	-3.933	0.000	0.000	0.000	0.000
61	D	721	MET	0	-0.138	-0.066	70.048	0.023	0.023	0.000	0.000	0.000	0.000
62	D	722	TYR	0	-0.052	-0.014	65.860	-0.028	-0.028	0.000	0.000	0.000	0.000
63	D	723	GLY	0	0.027	0.019	71.493	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:630:ARG)