FMO DATABASE

FMODB ID: YZ5N2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-164527.658107
FMO2-HF: Nuclear repulsion	147063.763426
FMO2-HF: Total energy	-17463.894682
FMO2-MP2: Total energy	-17514.73093

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.
-2.201	-0.784	5.356	-2.599	-4.173	0.01

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 : 0.032 / 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	0.035	0.015	3.788	0.819	1.767	0.005	-0.374	-0.579	0.001
4	A	4	TYR	0	0.028	0.006	2.465	-1.088	-1.850	5.273	-1.781	-2.729	0.009
5	A	5	LEU	0	0.019	0.007	2.976	-1.371	-0.315	0.079	-0.419	-0.716	0.000
6	A	6	SER	0	-0.032	-0.024	4.629	-0.368	-0.193	-0.001	-0.025	-0.149	0.000
7	A	7	GLU	-1	-0.878	-0.935	7.361	0.965	0.965	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.001	0.011	6.210	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.860	-0.926	9.252	-0.468	-0.468	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.046	-0.035	11.110	0.029	0.029	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.915	0.961	11.684	-0.746	-0.746	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.001	0.002	13.225	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.925	0.964	13.372	0.073	0.073	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.936	-0.948	16.937	0.154	0.154	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.003	-0.009	17.441	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.910	-0.944	18.552	0.029	0.029	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.057	-0.033	20.667	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.870	0.928	22.541	-0.107	-0.107	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.034	-0.049	21.877	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.025	0.008	24.821	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.772	-0.854	26.886	0.075	0.075	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.077	-0.052	26.464	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.907	-0.953	28.858	0.047	0.047	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.917	-0.946	31.261	0.029	0.029	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.816	0.899	30.755	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.006	-0.001	32.459	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.009	0.018	35.465	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.013	-0.011	37.176	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.049	0.022	37.252	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.036	0.000	37.084	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.043	-0.040	40.877	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.923	-0.946	43.182	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.044	-0.056	42.761	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.003	0.014	45.522	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.016	0.013	47.430	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.040	0.017	47.170	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.888	0.935	44.788	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.031	-0.018	50.948	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.014	0.015	52.703	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.064	-0.026	52.936	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.882	0.932	51.992	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.017	0.015	56.797	-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)