FMO DATABASE

FMODB ID: 3QYJL

Calculation Name: 3OGI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OGI

Chain ID: A

ChEMBL ID:

UniProt ID: P9WNI7

Base Structure: X-ray

Registration Date: 2023-06-20

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	48
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-203654.814564
FMO2-HF: Nuclear repulsion	184976.976848
FMO2-HF: Total energy	-18677.837715
FMO2-MP2: Total energy	-18731.651469

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:13:HIS)

Summations of interaction energy for fragment #1(A:13:HIS)

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.
-24.095	-17.094	6.882	-5.57	-8.313	0.018

Interaction energy analysis for fragmet #1(A:13:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / 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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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	15	ALA	0	-0.034	-0.025	2.560	-8.365	-5.071	1.392	-1.934	-2.753	0.018
4	A	16	MET	0	-0.011	-0.001	2.385	-7.882	-5.571	4.737	-3.122	-3.926	-0.003
5	A	17	ILE	0	0.054	0.032	2.706	-2.324	-0.928	0.753	-0.514	-1.634	0.003
6	A	18	ARG	1	0.982	1.000	5.840	-3.863	-3.863	0.000	0.000	0.000	0.000
7	A	19	ALA	0	-0.008	0.002	7.056	-0.422	-0.422	0.000	0.000	0.000	0.000
8	A	20	GLN	0	-0.019	-0.017	6.656	-0.633	-0.633	0.000	0.000	0.000	0.000
9	A	21	ALA	0	0.066	0.042	9.593	-0.102	-0.102	0.000	0.000	0.000	0.000
10	A	22	GLY	0	-0.006	0.000	11.393	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	23	LEU	0	-0.041	-0.035	11.464	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.028	-0.007	13.608	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	25	GLU	-1	-0.749	-0.858	15.509	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	26	ALA	0	-0.026	-0.005	17.200	0.011	0.011	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.912	-0.956	18.225	-0.234	-0.234	0.000	0.000	0.000	0.000
16	A	28	HIS	0	-0.054	-0.036	19.756	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	29	GLN	0	-0.087	-0.068	21.267	0.025	0.025	0.000	0.000	0.000	0.000
18	A	30	ALA	0	-0.071	-0.046	22.776	0.012	0.012	0.000	0.000	0.000	0.000
19	A	31	ILE	0	0.036	0.018	22.644	0.001	0.001	0.000	0.000	0.000	0.000
20	A	32	VAL	0	-0.013	-0.007	25.908	0.006	0.006	0.000	0.000	0.000	0.000
21	A	33	ARG	1	0.914	0.964	23.851	0.008	0.008	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.861	-0.924	28.893	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	35	VAL	0	-0.062	-0.038	29.528	0.000	0.000	0.000	0.000	0.000	0.000
24	A	36	LEU	0	-0.072	-0.036	31.533	0.006	0.006	0.000	0.000	0.000	0.000
25	A	37	ALA	0	-0.027	-0.009	33.436	0.006	0.006	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.075	-0.020	34.760	0.002	0.002	0.000	0.000	0.000	0.000
27	A	39	GLY	0	-0.035	-0.011	36.492	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	49	ALA	0	0.020	-0.002	39.348	0.002	0.002	0.000	0.000	0.000	0.000
29	A	50	CYS	0	0.039	0.021	35.515	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	51	GLN	0	0.036	0.003	34.169	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	52	GLU	-1	-0.914	-0.956	32.696	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	53	PHE	0	0.003	0.014	28.266	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	54	ILE	0	0.057	0.018	28.754	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	55	THR	0	-0.022	-0.003	27.763	0.001	0.001	0.000	0.000	0.000	0.000
35	A	56	GLN	0	-0.035	-0.029	26.951	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	57	LEU	0	0.008	0.023	24.068	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	58	GLY	0	0.049	0.020	23.062	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	59	ARG	1	0.902	0.952	22.395	0.143	0.143	0.000	0.000	0.000	0.000
39	A	60	ASN	0	-0.014	-0.014	20.358	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	61	PHE	0	0.066	0.030	17.933	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	62	GLN	0	-0.071	-0.037	17.565	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	63	VAL	0	-0.001	-0.002	16.659	0.004	0.004	0.000	0.000	0.000	0.000
43	A	64	ILE	0	-0.037	-0.020	12.654	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	65	TYR	0	-0.012	-0.013	13.170	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.875	-0.934	13.723	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	67	GLN	0	-0.087	-0.038	11.380	0.053	0.053	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.021	0.001	8.955	-0.265	-0.265	0.000	0.000	0.000	0.000
48	A	69	ASN	0	-0.092	-0.037	9.732	0.527	0.527	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:HIS)