FMO DATABASE

FMODB ID: QV79Y

Calculation Name: 2ZFC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZFC

Chain ID: A

ChEMBL ID:

UniProt ID:

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	44
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-160034.368392
FMO2-HF: Nuclear repulsion	143194.592005
FMO2-HF: Total energy	-16839.776387
FMO2-MP2: Total energy	-16890.576922

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:6:VAL)

Summations of interaction energy for fragment #1(A:6:VAL)

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.
-5.474	1.717	0.462	-3.191	-4.464	0.01

Interaction energy analysis for fragmet #1(A:6:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.019

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	8	GLY	0	0.070	0.032	3.796	-3.104	1.436	-0.042	-2.597	-1.901	0.009
4	A	9	LEU	0	0.055	0.021	6.475	0.004	0.004	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.058	0.030	3.187	-0.394	0.097	0.030	-0.085	-0.436	0.000
6	A	11	GLN	0	-0.008	0.014	2.679	-1.188	0.256	0.451	-0.442	-1.453	0.001
7	A	12	GLN	0	0.010	0.003	3.769	0.035	0.190	0.007	0.035	-0.198	0.000
8	A	13	GLN	0	0.031	0.003	7.384	0.081	0.081	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.022	0.006	3.138	-0.533	-0.083	0.017	-0.088	-0.379	0.000
10	A	15	ASN	0	-0.028	-0.010	5.746	0.202	0.202	0.000	0.000	0.000	0.000
11	A	16	ILE	0	0.017	0.020	7.719	0.012	0.012	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.002	0.002	9.153	0.008	0.008	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.974	0.980	3.990	-0.655	-0.544	-0.001	-0.014	-0.097	0.000
14	A	19	ALA	0	-0.001	0.004	10.702	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.006	0.005	13.320	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.854	-0.915	13.501	0.220	0.220	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.007	0.007	14.923	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.039	-0.031	16.740	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.021	-0.025	18.045	0.005	0.005	0.000	0.000	0.000	0.000
20	A	25	HIS	0	-0.033	-0.028	17.073	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.006	0.007	20.971	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.005	0.000	22.969	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	28	GLN	0	0.010	0.000	24.261	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	29	ALA	0	-0.001	0.004	25.422	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	30	LEU	0	-0.001	-0.008	26.659	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	31	VAL	0	-0.004	0.007	28.837	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	32	TRP	0	0.019	0.006	30.345	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.058	0.022	31.434	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	34	VAL	0	0.008	0.001	33.080	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.956	0.982	34.112	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.074	-0.042	35.132	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.019	-0.006	36.324	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	38	GLN	0	0.002	-0.005	38.783	0.001	0.001	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.020	0.024	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.952	0.967	39.158	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	41	VAL	0	0.026	0.017	43.127	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.004	0.006	45.189	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	43	ALA	0	-0.024	-0.015	46.731	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.007	-0.001	46.701	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.852	-0.913	48.614	0.007	0.007	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.880	0.930	48.768	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	47	TYR	0	-0.004	0.008	52.709	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.010	-0.003	52.598	0.000	0.000	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.795	0.909	52.040	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:VAL)