FMO DATABASE

FMODB ID: LJ8N9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-204402.361213
FMO2-HF: Nuclear repulsion	185724.430538
FMO2-HF: Total energy	-18677.930676
FMO2-MP2: Total energy	-18731.704512

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.
-23.804	-16.472	5.629	-5.387	-7.576	0.017

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 : 0.077 / q_NPA : 0.014

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	-0.042	-0.020	2.798	-6.754	-3.397	0.444	-1.702	-2.100	0.012
4	A	16	MET	0	-0.008	-0.001	2.499	-8.998	-6.648	4.780	-3.074	-4.057	0.002
5	A	17	ILE	0	0.064	0.038	3.173	-2.921	-1.296	0.405	-0.611	-1.419	0.003
6	A	18	ARG	1	0.983	1.001	5.875	-3.830	-3.830	0.000	0.000	0.000	0.000
7	A	19	ALA	0	-0.006	0.004	7.510	-0.475	-0.475	0.000	0.000	0.000	0.000
8	A	20	GLN	0	-0.030	-0.026	6.196	-0.462	-0.462	0.000	0.000	0.000	0.000
9	A	21	ALA	0	0.052	0.032	9.597	-0.197	-0.197	0.000	0.000	0.000	0.000
10	A	22	GLY	0	-0.007	-0.005	11.694	-0.088	-0.088	0.000	0.000	0.000	0.000
11	A	23	LEU	0	-0.036	-0.027	11.287	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.007	0.005	13.671	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	25	GLU	-1	-0.770	-0.861	15.463	0.076	0.076	0.000	0.000	0.000	0.000
14	A	26	ALA	0	-0.033	-0.017	17.247	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.915	-0.956	18.269	-0.131	-0.131	0.000	0.000	0.000	0.000
16	A	28	HIS	0	-0.077	-0.049	19.598	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	29	GLN	0	-0.058	-0.062	21.561	0.001	0.001	0.000	0.000	0.000	0.000
18	A	30	ALA	0	-0.064	-0.029	22.814	0.008	0.008	0.000	0.000	0.000	0.000
19	A	31	ILE	0	0.046	0.022	22.521	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	32	VAL	0	-0.012	-0.007	25.686	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	33	ARG	1	0.915	0.967	24.005	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.877	-0.933	28.667	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	35	VAL	0	-0.062	-0.042	29.515	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	36	LEU	0	-0.059	-0.030	31.254	0.002	0.002	0.000	0.000	0.000	0.000
25	A	37	ALA	0	-0.035	-0.014	33.218	0.002	0.002	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.052	-0.010	34.441	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	39	GLY	0	-0.056	-0.018	36.136	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	49	ALA	0	0.028	0.002	39.397	0.002	0.002	0.000	0.000	0.000	0.000
29	A	50	CYS	0	0.040	0.014	35.576	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	51	GLN	0	0.058	0.017	34.080	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	52	GLU	-1	-0.914	-0.943	32.697	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	53	PHE	0	0.005	0.011	28.399	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	54	ILE	0	0.045	0.021	28.906	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	55	THR	0	-0.032	-0.020	27.920	0.005	0.005	0.000	0.000	0.000	0.000
35	A	56	GLN	0	-0.034	-0.028	27.046	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	57	LEU	0	0.007	0.025	24.220	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	58	GLY	0	0.058	0.027	23.174	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	59	ARG	1	0.888	0.941	22.554	0.097	0.097	0.000	0.000	0.000	0.000
39	A	60	ASN	0	-0.030	-0.022	20.737	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	61	PHE	0	0.043	0.013	18.142	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	62	GLN	0	-0.067	-0.035	17.711	0.021	0.021	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.010	0.004	16.886	0.016	0.016	0.000	0.000	0.000	0.000
43	A	64	ILE	0	-0.022	-0.015	13.046	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	65	TYR	0	-0.008	-0.004	13.006	0.014	0.014	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.893	-0.942	13.417	0.088	0.088	0.000	0.000	0.000	0.000
46	A	67	GLN	0	-0.079	-0.031	10.910	0.020	0.020	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.028	-0.004	8.709	-0.254	-0.254	0.000	0.000	0.000	0.000
48	A	69	ASN	0	-0.062	-0.030	9.519	0.703	0.703	0.000	0.000	0.000	0.000

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