FMO DATABASE

FMODB ID: VQKN1

Calculation Name: 2OG0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OG0

Chain ID: B

ChEMBL ID:

UniProt ID: P03699

Base Structure: X-ray

Registration Date: 2023-09-22

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	52
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-305533.402979
FMO2-HF: Nuclear repulsion	283407.94828
FMO2-HF: Total energy	-22125.454699
FMO2-MP2: Total energy	-22191.236057

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-8.205	-3.34	2.235	-3.388	-3.713	-0.017

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.023

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	B	3	LEU	0	-0.023	0.008	3.448	-2.638	0.094	0.044	-1.480	-1.296	0.004
4	B	4	THR	0	0.068	0.041	5.932	0.828	0.828	0.000	0.000	0.000	0.000
5	B	5	LEU	0	-0.001	-0.002	9.194	-0.074	-0.074	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.004	-0.029	12.150	0.011	0.011	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.851	-0.922	6.337	-2.925	-2.925	0.000	0.000	0.000	0.000
8	B	8	TRP	0	0.012	-0.008	8.950	0.223	0.223	0.000	0.000	0.000	0.000
9	B	9	ASN	0	0.001	-0.022	10.324	0.231	0.231	0.000	0.000	0.000	0.000
10	B	10	ALA	0	-0.051	-0.032	12.714	0.123	0.123	0.000	0.000	0.000	0.000
11	B	11	ARG	1	0.909	0.963	5.050	3.697	3.697	0.000	0.000	0.000	0.000
12	B	12	GLN	0	-0.055	-0.012	11.399	0.240	0.240	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.999	0.992	14.918	0.506	0.506	0.000	0.000	0.000	0.000
14	B	14	ARG	1	0.884	0.933	18.176	0.456	0.456	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.065	0.058	16.838	0.015	0.015	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.874	0.939	18.686	0.530	0.530	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.076	0.041	19.903	-0.045	-0.045	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.098	0.026	16.395	-0.017	-0.017	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.829	-0.906	19.524	-0.413	-0.413	0.000	0.000	0.000	0.000
20	B	20	THR	0	-0.052	-0.026	21.807	0.027	0.027	0.000	0.000	0.000	0.000
21	B	21	VAL	0	0.024	0.024	15.465	0.017	0.017	0.000	0.000	0.000	0.000
22	B	22	ARG	1	0.940	0.963	18.376	0.533	0.533	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.934	0.975	19.777	0.352	0.352	0.000	0.000	0.000	0.000
24	B	24	TRP	0	0.086	0.027	17.382	0.012	0.012	0.000	0.000	0.000	0.000
25	B	25	VAL	0	0.033	0.025	16.050	0.013	0.013	0.000	0.000	0.000	0.000
26	B	26	ARG	1	0.813	0.885	18.833	0.413	0.413	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.939	-0.968	22.288	-0.317	-0.317	0.000	0.000	0.000	0.000
28	B	28	SER	0	-0.024	0.005	20.105	0.020	0.020	0.000	0.000	0.000	0.000
29	B	29	ARG	1	0.935	0.960	20.040	0.415	0.415	0.000	0.000	0.000	0.000
30	B	30	ILE	0	-0.085	-0.031	13.425	-0.031	-0.031	0.000	0.000	0.000	0.000
31	B	31	PHE	0	0.017	0.042	14.773	0.054	0.054	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.046	0.003	10.355	-0.088	-0.088	0.000	0.000	0.000	0.000
33	B	33	PRO	0	0.028	-0.007	12.825	-0.137	-0.137	0.000	0.000	0.000	0.000
34	B	34	PRO	0	-0.042	-0.014	11.671	0.019	0.019	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.056	0.046	10.094	0.143	0.143	0.000	0.000	0.000	0.000
36	B	36	LYS	1	0.861	0.913	12.463	0.288	0.288	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.895	-0.924	11.230	-0.261	-0.261	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.065	0.032	13.169	-0.042	-0.042	0.000	0.000	0.000	0.000
39	B	39	ARG	1	0.900	0.942	15.753	0.428	0.428	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.949	-0.984	10.491	-0.839	-0.839	0.000	0.000	0.000	0.000
41	B	41	TYR	0	-0.053	-0.028	12.796	0.059	0.059	0.000	0.000	0.000	0.000
42	B	42	LEU	0	0.024	0.023	7.070	-0.195	-0.195	0.000	0.000	0.000	0.000
43	B	43	PHE	0	-0.001	-0.022	8.560	0.417	0.417	0.000	0.000	0.000	0.000
44	B	44	HIS	0	0.067	0.034	5.748	-1.231	-1.231	0.000	0.000	0.000	0.000
45	B	45	GLU	-1	-0.810	-0.913	2.412	-10.535	-8.492	2.192	-1.903	-2.333	-0.021
46	B	46	SER	0	-0.042	-0.018	5.051	0.740	0.830	-0.001	-0.005	-0.084	0.000
47	B	47	ALA	0	-0.023	0.003	7.798	0.459	0.459	0.000	0.000	0.000	0.000
48	B	48	VAL	0	0.030	0.023	10.302	-0.057	-0.057	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.851	0.927	13.688	0.612	0.612	0.000	0.000	0.000	0.000
50	B	50	VAL	0	-0.007	-0.005	17.084	0.027	0.027	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.953	-0.993	19.785	-0.286	-0.286	0.000	0.000	0.000	0.000
52	B	52	LEU	0	0.002	0.031	21.696	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)