FMO DATABASE

FMODB ID: KGZR3

Calculation Name: 1I81-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I81

Chain ID: A

ChEMBL ID:

UniProt ID: O26745

Base Structure: X-ray

Registration Date: 2023-09-23

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	74
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-448564.904293
FMO2-HF: Nuclear repulsion	419856.357931
FMO2-HF: Total energy	-28708.546361
FMO2-MP2: Total energy	-28793.60354

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:8:ARG)

Summations of interaction energy for fragment #1(A:8: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.
-92.893	-92.077	20.512	-10.241	-11.085	-0.11

Interaction energy analysis for fragmet #1(A:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.926

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	10	ASN	0	0.035	0.029	3.908	4.211	5.782	-0.014	-0.796	-0.761	0.001
4	A	11	VAL	0	0.046	0.013	7.009	-0.721	-0.721	0.000	0.000	0.000	0.000
5	A	12	GLN	0	-0.015	-0.006	8.307	0.348	0.348	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.783	0.859	9.302	24.547	24.547	0.000	0.000	0.000	0.000
7	A	14	PRO	0	0.082	0.039	8.483	-2.716	-2.716	0.000	0.000	0.000	0.000
8	A	15	LEU	0	0.042	0.018	8.373	-2.638	-2.638	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.784	-0.855	6.151	-29.360	-29.360	0.000	0.000	0.000	0.000
10	A	17	ALA	0	-0.019	-0.008	4.559	-7.356	-7.259	-0.001	-0.008	-0.088	0.000
11	A	18	LEU	0	0.013	0.020	5.586	-4.899	-4.899	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.040	0.013	6.988	-0.490	-0.490	0.000	0.000	0.000	0.000
13	A	20	ASN	0	-0.064	-0.039	1.793	-28.913	-30.534	14.881	-6.286	-6.973	-0.064
14	A	21	SER	0	0.012	0.001	2.027	-27.829	-27.342	5.648	-3.129	-3.006	-0.047
15	A	22	LEU	0	0.002	0.011	4.743	6.033	6.104	-0.001	-0.010	-0.061	0.000
16	A	23	ASN	0	-0.056	-0.028	6.902	-0.291	-0.291	0.000	0.000	0.000	0.000
17	A	24	SER	0	0.007	0.020	5.045	-1.726	-1.683	-0.001	0.000	-0.041	0.000
18	A	25	PRO	0	-0.015	-0.018	7.116	1.896	1.896	0.000	0.000	0.000	0.000
19	A	26	VAL	0	-0.034	-0.009	7.383	-4.401	-4.401	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.004	0.000	9.627	2.536	2.536	0.000	0.000	0.000	0.000
21	A	28	ILE	0	-0.017	-0.016	12.366	-1.446	-1.446	0.000	0.000	0.000	0.000
22	A	29	LYS	1	0.839	0.938	14.935	16.544	16.544	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.017	-0.005	17.949	-0.200	-0.200	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.847	0.911	21.149	13.118	13.118	0.000	0.000	0.000	0.000
25	A	32	GLY	0	-0.015	-0.008	24.571	0.197	0.197	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.875	-0.935	22.942	-13.438	-13.438	0.000	0.000	0.000	0.000
27	A	34	ARG	1	0.907	0.950	22.421	11.908	11.908	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.792	-0.883	17.193	-18.312	-18.312	0.000	0.000	0.000	0.000
29	A	36	PHE	0	-0.006	-0.004	17.604	0.725	0.725	0.000	0.000	0.000	0.000
30	A	37	ARG	1	0.851	0.919	14.314	17.383	17.383	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.067	0.035	13.168	1.582	1.582	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.015	0.005	10.482	-2.217	-2.217	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.015	0.016	8.207	2.142	2.142	0.000	0.000	0.000	0.000
34	A	41	LYS	1	0.855	0.908	10.806	20.070	20.070	0.000	0.000	0.000	0.000
35	A	42	SER	0	-0.003	-0.006	13.163	0.062	0.062	0.000	0.000	0.000	0.000
36	A	43	PHE	0	0.014	0.001	9.638	-0.603	-0.603	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.749	-0.853	14.342	-15.895	-15.895	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.010	-0.020	15.810	-0.955	-0.955	0.000	0.000	0.000	0.000
39	A	46	HIS	0	-0.040	-0.013	17.124	0.027	0.027	0.000	0.000	0.000	0.000
40	A	47	MET	0	-0.021	-0.014	13.750	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	48	ASN	0	-0.042	-0.025	16.469	0.315	0.315	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.016	-0.011	13.204	-0.999	-0.999	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.002	0.000	15.103	1.171	1.171	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.005	0.014	13.114	-1.659	-1.659	0.000	0.000	0.000	0.000
45	A	52	ASN	0	-0.022	-0.036	14.932	1.876	1.876	0.000	0.000	0.000	0.000
46	A	53	ASP	-1	-0.889	-0.939	15.781	-17.894	-17.894	0.000	0.000	0.000	0.000
47	A	54	ALA	0	-0.014	0.003	17.164	-0.168	-0.168	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.786	-0.890	18.053	-13.980	-13.980	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.780	-0.867	19.065	-13.292	-13.292	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.023	-0.022	18.392	0.164	0.164	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.879	-0.920	21.978	-11.741	-11.741	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.895	-0.946	24.723	-11.174	-11.174	0.000	0.000	0.000	0.000
53	A	60	GLY	0	-0.077	-0.038	21.849	-0.146	-0.146	0.000	0.000	0.000	0.000
54	A	61	GLU	-1	-0.927	-0.956	21.876	-12.838	-12.838	0.000	0.000	0.000	0.000
55	A	62	VAL	0	-0.065	-0.031	20.982	-0.182	-0.182	0.000	0.000	0.000	0.000
56	A	63	THR	0	-0.054	-0.038	23.610	0.377	0.377	0.000	0.000	0.000	0.000
57	A	64	ARG	1	0.826	0.893	24.587	12.019	12.019	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.853	0.903	21.731	12.681	12.681	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.047	-0.023	21.823	0.558	0.558	0.000	0.000	0.000	0.000
60	A	67	GLY	0	0.003	0.022	20.772	0.312	0.312	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.029	-0.032	19.557	-0.606	-0.606	0.000	0.000	0.000	0.000
62	A	69	VAL	0	-0.012	-0.001	18.924	0.722	0.722	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.026	-0.003	18.881	-0.940	-0.940	0.000	0.000	0.000	0.000
64	A	71	ILE	0	0.021	0.006	17.042	0.639	0.639	0.000	0.000	0.000	0.000
65	A	72	ARG	1	0.843	0.902	19.187	12.098	12.098	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.064	0.029	18.772	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	74	ASP	-1	-0.786	-0.893	19.760	-12.686	-12.686	0.000	0.000	0.000	0.000
68	A	75	ASN	0	-0.065	-0.037	22.265	0.380	0.380	0.000	0.000	0.000	0.000
69	A	76	ILE	0	0.011	0.019	16.081	0.070	0.070	0.000	0.000	0.000	0.000
70	A	77	VAL	0	-0.048	-0.014	18.854	0.539	0.539	0.000	0.000	0.000	0.000
71	A	78	TYR	0	0.002	-0.008	13.980	-0.092	-0.092	0.000	0.000	0.000	0.000
72	A	79	ILE	0	0.005	0.002	9.910	0.517	0.517	0.000	0.000	0.000	0.000
73	A	80	SER	0	0.009	0.002	8.765	-1.143	-1.143	0.000	0.000	0.000	0.000
74	A	81	PRO	0	-0.006	0.021	4.398	3.376	3.544	0.000	-0.012	-0.155	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ARG)