FMO DATABASE

FMODB ID: 1N6YZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-305347.286702
FMO2-HF: Nuclear repulsion	283221.384081
FMO2-HF: Total energy	-22125.902621
FMO2-MP2: Total energy	-22191.643052

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.
-6.398	-1.477	0.507	-2.603	-2.825	-0.006

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 : 0.047 / q_NPA : 0.024

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	B	3	LEU	0	-0.012	0.017	3.473	-2.588	0.066	0.033	-1.420	-1.268	0.004
4	B	4	THR	0	0.065	0.034	6.140	0.819	0.819	0.000	0.000	0.000	0.000
5	B	5	LEU	0	0.003	0.002	9.284	-0.073	-0.073	0.000	0.000	0.000	0.000
6	B	6	GLN	0	0.009	-0.022	12.331	0.030	0.030	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.803	-0.888	6.202	-3.212	-3.212	0.000	0.000	0.000	0.000
8	B	8	TRP	0	0.005	-0.018	9.074	0.205	0.205	0.000	0.000	0.000	0.000
9	B	9	ASN	0	-0.007	-0.022	10.353	0.218	0.218	0.000	0.000	0.000	0.000
10	B	10	ALA	0	-0.051	-0.032	12.706	0.117	0.117	0.000	0.000	0.000	0.000
11	B	11	ARG	1	0.846	0.911	5.111	3.853	3.853	0.000	0.000	0.000	0.000
12	B	12	GLN	0	-0.052	-0.003	11.820	0.229	0.229	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.997	0.990	14.957	0.458	0.458	0.000	0.000	0.000	0.000
14	B	14	ARG	1	0.893	0.935	18.215	0.430	0.430	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.066	0.059	16.889	0.018	0.018	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.874	0.936	18.715	0.483	0.483	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.041	0.014	20.010	-0.035	-0.035	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.107	0.024	16.598	-0.015	-0.015	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.774	-0.858	19.715	-0.358	-0.358	0.000	0.000	0.000	0.000
20	B	20	THR	0	-0.021	0.000	21.841	0.016	0.016	0.000	0.000	0.000	0.000
21	B	21	VAL	0	0.038	0.033	15.544	0.020	0.020	0.000	0.000	0.000	0.000
22	B	22	ARG	1	0.926	0.959	18.687	0.467	0.467	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.860	0.930	19.796	0.320	0.320	0.000	0.000	0.000	0.000
24	B	24	TRP	0	0.084	0.030	17.745	0.003	0.003	0.000	0.000	0.000	0.000
25	B	25	VAL	0	0.042	0.028	16.038	0.014	0.014	0.000	0.000	0.000	0.000
26	B	26	ARG	1	0.782	0.866	18.833	0.370	0.370	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.912	-0.961	22.288	-0.286	-0.286	0.000	0.000	0.000	0.000
28	B	28	SER	0	-0.020	0.003	20.046	0.019	0.019	0.000	0.000	0.000	0.000
29	B	29	ARG	1	0.861	0.918	19.961	0.338	0.338	0.000	0.000	0.000	0.000
30	B	30	ILE	0	-0.078	-0.033	13.513	-0.034	-0.034	0.000	0.000	0.000	0.000
31	B	31	PHE	0	0.018	0.039	14.410	0.061	0.061	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.056	0.009	10.496	-0.094	-0.094	0.000	0.000	0.000	0.000
33	B	33	PRO	0	0.022	-0.006	12.791	-0.129	-0.129	0.000	0.000	0.000	0.000
34	B	34	PRO	0	-0.046	-0.017	11.681	0.034	0.034	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.051	0.042	10.019	0.117	0.117	0.000	0.000	0.000	0.000
36	B	36	LYS	1	0.872	0.921	12.477	0.209	0.209	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.889	-0.921	10.452	-0.127	-0.127	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.053	0.016	13.060	-0.064	-0.064	0.000	0.000	0.000	0.000
39	B	39	ARG	1	0.816	0.890	14.320	0.460	0.460	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.892	-0.931	11.453	-0.711	-0.711	0.000	0.000	0.000	0.000
41	B	41	TYR	0	-0.037	-0.025	12.763	0.066	0.066	0.000	0.000	0.000	0.000
42	B	42	LEU	0	0.013	0.017	6.956	-0.182	-0.182	0.000	0.000	0.000	0.000
43	B	43	PHE	0	0.007	-0.021	8.569	0.398	0.398	0.000	0.000	0.000	0.000
44	B	44	HIS	0	0.061	0.035	5.716	-1.088	-1.088	0.000	0.000	0.000	0.000
45	B	45	GLU	-1	-0.813	-0.897	2.829	-8.497	-6.323	0.475	-1.177	-1.471	-0.010
46	B	46	SER	0	-0.032	-0.017	5.006	0.631	0.724	-0.001	-0.006	-0.086	0.000
47	B	47	ALA	0	-0.031	-0.002	7.770	0.418	0.418	0.000	0.000	0.000	0.000
48	B	48	VAL	0	0.035	0.026	10.264	-0.071	-0.071	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.846	0.927	13.650	0.570	0.570	0.000	0.000	0.000	0.000
50	B	50	VAL	0	-0.008	-0.007	17.042	0.025	0.025	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.882	-0.938	19.749	-0.269	-0.269	0.000	0.000	0.000	0.000
52	B	52	LEU	0	0.010	0.025	21.634	0.019	0.019	0.000	0.000	0.000	0.000

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