FMO DATABASE

FMODB ID: 521RZ

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	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	42
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-164859.541226
FMO2-HF: Nuclear repulsion	147396.218059
FMO2-HF: Total energy	-17463.323166
FMO2-MP2: Total energy	-17514.224188

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.
3.404	-3.371	16.374	-4.223	-5.374	0.001

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 : 0.023 / q_NPA : 0.004

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	0.042	0.028	3.788	0.785	1.728	0.005	-0.368	-0.580	0.001
4	A	4	TYR	0	0.033	0.005	2.174	4.555	-4.492	16.290	-3.356	-3.887	0.001
5	A	5	LEU	0	0.023	0.006	2.915	-1.440	-0.297	0.079	-0.472	-0.750	-0.001
6	A	6	SER	0	-0.015	-0.021	4.532	-0.233	-0.047	0.000	-0.027	-0.157	0.000
7	A	7	GLU	-1	-0.922	-0.986	7.362	0.919	0.919	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.032	0.002	5.469	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.928	-0.964	8.712	-0.637	-0.637	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.034	-0.032	11.008	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.963	1.003	12.243	-0.647	-0.647	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.003	0.005	12.800	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.980	0.989	14.936	0.084	0.084	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.952	-0.968	16.837	0.138	0.138	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.027	-0.023	16.801	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.941	-0.959	18.644	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.013	-0.007	20.704	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.964	0.988	22.445	-0.107	-0.107	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.002	-0.029	21.906	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.031	0.020	24.962	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.850	-0.887	26.795	0.061	0.061	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.105	-0.068	26.493	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.926	-0.960	28.502	0.040	0.040	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.910	-0.946	31.173	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.810	0.877	30.212	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.006	0.001	32.196	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.012	0.018	35.375	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.009	-0.008	37.240	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.038	0.011	37.484	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.061	-0.017	37.551	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.027	-0.023	40.927	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.922	-0.941	43.092	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.008	-0.024	42.240	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.056	-0.025	45.444	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.043	0.025	47.344	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.033	0.013	47.145	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.906	0.954	45.172	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.043	-0.028	50.994	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.037	0.032	53.103	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.068	-0.036	52.813	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.844	0.919	51.559	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.010	0.028	56.714	0.000	0.000	0.000	0.000	0.000	0.000

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