FMO DATABASE

FMODB ID: J3JQ9

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	OptH
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	-203725.742483
FMO2-HF: Nuclear repulsion	185048.116443
FMO2-HF: Total energy	-18677.62604
FMO2-MP2: Total energy	-18731.474058

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.
-25.717	-18.974	7.589	-5.827	-8.505	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 : 0.068 / q_NPA : 0.013

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	-0.027	2.551	-9.297	-5.953	1.395	-1.931	-2.808	0.020
4	A	16	MET	0	-0.018	-0.003	2.359	-7.751	-5.693	5.296	-3.368	-3.986	-0.005
5	A	17	ILE	0	0.053	0.031	2.546	-2.346	-1.005	0.898	-0.528	-1.711	0.002
6	A	18	ARG	1	0.978	0.999	5.844	-4.399	-4.399	0.000	0.000	0.000	0.000
7	A	19	ALA	0	-0.001	0.005	7.086	-0.426	-0.426	0.000	0.000	0.000	0.000
8	A	20	GLN	0	-0.018	-0.016	6.620	-0.609	-0.609	0.000	0.000	0.000	0.000
9	A	21	ALA	0	0.063	0.042	9.605	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	22	GLY	0	-0.002	0.003	11.415	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	23	LEU	0	-0.044	-0.037	11.746	-0.063	-0.063	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.031	-0.006	13.619	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	25	GLU	-1	-0.785	-0.891	15.518	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	26	ALA	0	-0.036	-0.009	17.218	0.016	0.016	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.894	-0.953	18.239	-0.241	-0.241	0.000	0.000	0.000	0.000
16	A	28	HIS	0	-0.053	-0.036	19.767	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	29	GLN	0	-0.049	-0.037	21.150	0.027	0.027	0.000	0.000	0.000	0.000
18	A	30	ALA	0	-0.070	-0.037	22.790	0.015	0.015	0.000	0.000	0.000	0.000
19	A	31	ILE	0	0.030	0.013	22.597	0.003	0.003	0.000	0.000	0.000	0.000
20	A	32	VAL	0	-0.021	-0.008	25.919	0.008	0.008	0.000	0.000	0.000	0.000
21	A	33	ARG	1	0.926	0.961	24.052	0.014	0.014	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.860	-0.925	28.905	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	35	VAL	0	-0.065	-0.034	29.474	0.000	0.000	0.000	0.000	0.000	0.000
24	A	36	LEU	0	-0.074	-0.037	31.999	0.007	0.007	0.000	0.000	0.000	0.000
25	A	37	ALA	0	-0.028	-0.009	33.449	0.007	0.007	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.074	-0.019	34.764	0.002	0.002	0.000	0.000	0.000	0.000
27	A	39	GLY	0	-0.038	-0.014	36.501	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	49	ALA	0	0.032	0.006	39.083	0.002	0.002	0.000	0.000	0.000	0.000
29	A	50	CYS	0	0.049	0.019	35.220	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	51	GLN	0	0.000	-0.012	33.939	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	52	GLU	-1	-0.905	-0.960	32.394	-0.128	-0.128	0.000	0.000	0.000	0.000
32	A	53	PHE	0	-0.004	0.014	28.289	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	54	ILE	0	0.059	0.025	28.520	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	55	THR	0	-0.006	0.008	27.492	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	56	GLN	0	-0.033	-0.035	26.647	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	57	LEU	0	0.010	0.024	23.851	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	58	GLY	0	0.047	0.020	22.804	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	59	ARG	1	0.898	0.951	22.082	0.172	0.172	0.000	0.000	0.000	0.000
39	A	60	ASN	0	-0.014	-0.013	20.037	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	61	PHE	0	0.060	0.034	17.856	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	62	GLN	0	-0.007	0.006	17.250	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.001	0.000	16.125	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	64	ILE	0	-0.046	-0.024	12.363	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	65	TYR	0	-0.023	-0.019	12.811	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.934	-0.980	13.418	-0.134	-0.134	0.000	0.000	0.000	0.000
46	A	67	GLN	0	-0.052	-0.017	11.185	0.102	0.102	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.036	-0.007	8.659	-0.349	-0.349	0.000	0.000	0.000	0.000
48	A	69	ASN	0	-0.094	-0.039	9.376	0.457	0.457	0.000	0.000	0.000	0.000

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