FMO DATABASE

FMODB ID: N1J1Q

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	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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-227552.812821
FMO2-HF: Nuclear repulsion	202072.374355
FMO2-HF: Total energy	-25480.438466
FMO2-MP2: Total energy	-25554.79086

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.
-281.27	-282.26	35.687	-17.056	-17.64	-0.169

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 : 0.810 / q_NPA : 0.883

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	-0.788	-0.889	1.774	-126.723	-132.439	24.276	-10.374	-8.186	-0.118
4	D	633	VAL	0	-0.041	-0.022	3.591	10.694	10.998	0.026	-0.074	-0.256	0.000
5	D	634	ALA	0	0.037	0.036	7.060	-0.239	-0.239	0.000	0.000	0.000	0.000
6	D	635	PRO	0	-0.059	-0.021	9.048	4.084	4.084	0.000	0.000	0.000	0.000
7	D	654	GLY	0	0.006	-0.012	36.257	0.062	0.062	0.000	0.000	0.000	0.000
8	D	655	ASN	0	0.023	0.006	33.990	-0.144	-0.144	0.000	0.000	0.000	0.000
9	D	656	PHE	0	0.003	0.002	30.205	-0.156	-0.156	0.000	0.000	0.000	0.000
10	D	657	ILE	0	0.027	0.000	28.355	-0.285	-0.285	0.000	0.000	0.000	0.000
11	D	658	ASP	-1	-0.893	-0.947	28.047	-10.589	-10.589	0.000	0.000	0.000	0.000
12	D	659	GLU	-1	-0.874	-0.923	29.049	-10.317	-10.317	0.000	0.000	0.000	0.000
13	D	660	ASN	0	-0.080	-0.033	25.777	0.015	0.015	0.000	0.000	0.000	0.000
14	D	661	LEU	0	0.022	0.015	22.838	-0.336	-0.336	0.000	0.000	0.000	0.000
15	D	662	LYS	1	0.839	0.901	22.965	10.095	10.095	0.000	0.000	0.000	0.000
16	D	663	ALA	0	-0.015	0.008	22.163	-0.288	-0.288	0.000	0.000	0.000	0.000
17	D	664	ALA	0	-0.026	-0.016	19.845	-0.604	-0.604	0.000	0.000	0.000	0.000
18	D	665	ASP	-1	-0.909	-0.939	18.301	-15.253	-15.253	0.000	0.000	0.000	0.000
19	D	666	SER	0	-0.114	-0.069	17.348	-0.838	-0.838	0.000	0.000	0.000	0.000
20	D	667	ASP	-1	-0.810	-0.888	15.975	-17.917	-17.917	0.000	0.000	0.000	0.000
21	D	668	PRO	0	-0.014	-0.020	14.565	-1.298	-1.298	0.000	0.000	0.000	0.000
22	D	669	THR	0	-0.110	-0.061	12.970	-1.407	-1.407	0.000	0.000	0.000	0.000
23	D	670	ALA	0	0.015	0.020	12.096	-0.528	-0.528	0.000	0.000	0.000	0.000
24	D	671	PRO	0	-0.051	-0.008	7.812	-1.310	-1.310	0.000	0.000	0.000	0.000
25	D	672	PRO	0	-0.036	-0.014	5.533	2.356	2.356	0.000	0.000	0.000	0.000
26	D	673	TYR	0	-0.012	-0.042	4.961	3.702	3.702	0.000	0.000	0.000	0.000
27	D	674	ASP	-1	-0.890	-0.920	3.734	-46.246	-45.874	0.001	-0.131	-0.241	-0.001
28	D	675	SER	0	-0.041	-0.048	2.315	-22.273	-21.192	5.962	-2.691	-4.353	-0.018
29	D	676	LEU	0	-0.023	0.005	4.174	4.627	5.176	0.001	-0.127	-0.423	0.000
30	D	677	LEU	0	0.001	-0.016	2.308	-13.276	-10.955	5.407	-3.675	-4.053	-0.031
31	D	678	VAL	0	-0.033	-0.013	3.544	2.592	2.691	0.014	0.016	-0.128	-0.001
32	D	679	PHE	0	-0.017	-0.001	6.016	0.105	0.105	0.000	0.000	0.000	0.000
33	D	680	ASP	-1	-0.889	-0.946	8.980	-19.447	-19.447	0.000	0.000	0.000	0.000
34	D	681	TYR	0	-0.070	-0.038	11.618	0.947	0.947	0.000	0.000	0.000	0.000
35	D	682	GLU	-1	-0.900	-0.950	14.341	-12.629	-12.629	0.000	0.000	0.000	0.000
36	D	683	GLY	0	-0.044	-0.011	17.714	0.552	0.552	0.000	0.000	0.000	0.000
37	D	684	SER	0	-0.036	-0.017	19.930	0.330	0.330	0.000	0.000	0.000	0.000
38	D	698	GLU	-1	-0.991	-1.007	51.488	-5.744	-5.744	0.000	0.000	0.000	0.000
39	D	699	SER	0	-0.094	-0.048	53.327	0.038	0.038	0.000	0.000	0.000	0.000
40	D	700	ASP	-1	-0.783	-0.901	56.326	-4.983	-4.983	0.000	0.000	0.000	0.000
41	D	701	GLN	0	-0.107	-0.054	59.785	0.010	0.010	0.000	0.000	0.000	0.000
42	D	702	ASP	-1	-0.882	-0.946	62.973	-4.540	-4.540	0.000	0.000	0.000	0.000
43	D	703	GLN	0	-0.069	-0.028	64.197	-0.018	-0.018	0.000	0.000	0.000	0.000
44	D	704	ASP	-1	-0.906	-0.938	67.284	-4.285	-4.285	0.000	0.000	0.000	0.000
45	D	705	TYR	0	-0.031	-0.039	64.367	-0.075	-0.075	0.000	0.000	0.000	0.000
46	D	706	ASP	-1	-0.849	-0.916	69.275	-4.144	-4.144	0.000	0.000	0.000	0.000
47	D	707	TYR	0	-0.021	-0.010	65.233	0.044	0.044	0.000	0.000	0.000	0.000
48	D	708	LEU	0	-0.073	-0.033	67.989	0.015	0.015	0.000	0.000	0.000	0.000
49	D	709	ASN	0	-0.060	-0.051	71.742	0.018	0.018	0.000	0.000	0.000	0.000
50	D	710	GLU	-1	-0.972	-0.960	73.868	-3.953	-3.953	0.000	0.000	0.000	0.000
51	D	711	TRP	0	-0.042	-0.017	65.712	-0.049	-0.049	0.000	0.000	0.000	0.000
52	D	712	GLY	0	-0.013	-0.010	72.644	0.052	0.052	0.000	0.000	0.000	0.000
53	D	713	ASN	0	0.070	0.020	74.310	-0.038	-0.038	0.000	0.000	0.000	0.000
54	D	714	ARG	1	0.883	0.932	69.359	4.338	4.338	0.000	0.000	0.000	0.000
55	D	715	PHE	0	0.063	0.034	67.059	-0.041	-0.041	0.000	0.000	0.000	0.000
56	D	716	LYS	1	0.850	0.920	72.237	3.885	3.885	0.000	0.000	0.000	0.000
57	D	717	LYS	1	0.937	0.961	72.980	4.122	4.122	0.000	0.000	0.000	0.000
58	D	718	LEU	0	0.004	0.000	67.817	-0.005	-0.005	0.000	0.000	0.000	0.000
59	D	719	ALA	0	0.061	0.034	71.378	-0.016	-0.016	0.000	0.000	0.000	0.000
60	D	720	ASP	-1	-0.844	-0.910	73.397	-3.938	-3.938	0.000	0.000	0.000	0.000
61	D	721	MET	0	-0.147	-0.067	69.849	0.014	0.014	0.000	0.000	0.000	0.000
62	D	722	TYR	0	-0.046	-0.024	66.025	-0.023	-0.023	0.000	0.000	0.000	0.000
63	D	723	GLY	0	0.064	0.056	71.044	-0.012	-0.012	0.000	0.000	0.000	0.000

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