FMO DATABASE

FMODB ID: V53K1

Calculation Name: 2OQQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OQQ

Chain ID: A

ChEMBL ID:

UniProt ID: O24646

Base Structure: X-ray

Registration Date: 2023-09-20

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	42
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-164490.972674
FMO2-HF: Nuclear repulsion	147026.859202
FMO2-HF: Total energy	-17464.113471
FMO2-MP2: Total energy	-17514.903992

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:1:GLY)

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

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.
-1.736	0.86	1.93	-1.684	-2.84	0.007

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / 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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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	A	3	ALA	0	0.037	0.031	3.876	0.350	1.291	-0.003	-0.409	-0.528	0.000
4	A	4	TYR	0	0.020	0.012	2.275	-1.426	-0.381	1.933	-1.088	-1.890	0.007
5	A	5	LEU	0	0.030	0.011	3.655	-0.914	-0.433	0.001	-0.178	-0.303	0.000
6	A	6	SER	0	-0.009	-0.026	5.141	0.381	0.510	-0.001	-0.009	-0.119	0.000
7	A	7	GLU	-1	-0.869	-0.911	7.861	0.633	0.633	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.012	0.009	6.293	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.878	-0.932	9.295	-0.630	-0.630	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.047	-0.037	11.327	0.073	0.073	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.897	0.944	11.662	-0.363	-0.363	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.018	-0.007	13.118	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.917	0.955	14.026	0.331	0.331	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.952	-0.958	17.117	0.039	0.039	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.002	-0.004	17.776	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.908	-0.947	18.401	-0.128	-0.128	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.044	-0.023	21.083	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.854	0.914	22.690	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.047	-0.054	22.236	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.041	0.021	25.291	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.754	-0.843	27.275	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.066	-0.037	26.479	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.912	-0.955	29.057	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.919	-0.953	31.579	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.818	0.903	30.996	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.003	-0.004	32.477	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.004	0.014	35.543	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.012	-0.013	37.282	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.025	0.010	37.085	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.020	-0.004	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.044	-0.032	41.078	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.926	-0.954	43.298	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.033	-0.047	42.887	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.005	0.012	45.657	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.004	0.004	47.505	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.021	0.010	47.047	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.878	0.930	44.740	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.023	-0.008	51.060	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.002	-0.004	52.507	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.041	-0.015	52.832	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.919	0.962	52.445	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.030	0.002	57.112	-0.001	-0.001	0.000	0.000	0.000	0.000

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