FMO DATABASE

FMODB ID: KG713

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

Total energy (hartree)

FMO2-HF: Electronic energy	-160402.075687
FMO2-HF: Nuclear repulsion	143562.139033
FMO2-HF: Total energy	-16839.936655
FMO2-MP2: Total energy	-16890.639617

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.
-4.212	2.27	1.1	-2.665	-4.918	0.007

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 : 0.047 / q_NPA : 0.026

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	0.069	0.025	3.877	-1.837	1.406	-0.019	-1.839	-1.385	0.008
4	A	9	LEU	0	0.060	0.024	6.094	-0.031	-0.031	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.047	0.028	2.634	-0.753	0.059	0.328	-0.206	-0.934	0.000
6	A	11	GLN	0	-0.003	0.013	2.656	-1.505	0.323	0.757	-0.728	-1.857	0.000
7	A	12	GLN	0	0.004	0.001	3.455	0.233	0.205	0.023	0.268	-0.264	0.000
8	A	13	GLN	0	0.044	0.011	7.176	0.073	0.073	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.018	-0.019	3.607	-0.418	0.114	0.012	-0.152	-0.392	-0.001
10	A	15	ASN	0	-0.022	0.002	5.655	0.198	0.198	0.000	0.000	0.000	0.000
11	A	16	ILE	0	0.021	0.016	7.522	0.033	0.033	0.000	0.000	0.000	0.000
12	A	17	LEU	0	0.002	0.002	8.648	0.023	0.023	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.947	0.961	4.102	-0.333	-0.238	-0.001	-0.008	-0.086	0.000
14	A	19	ALA	0	0.011	0.017	10.675	0.000	0.000	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.014	0.006	13.171	0.004	0.004	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.847	-0.910	12.953	0.163	0.163	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.001	-0.005	14.700	0.000	0.000	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.031	-0.025	16.546	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.021	-0.022	17.457	0.006	0.006	0.000	0.000	0.000	0.000
20	A	25	HIS	0	-0.036	-0.030	16.600	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.000	0.005	20.758	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.004	-0.001	22.715	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	GLN	0	0.006	0.000	24.022	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	29	ALA	0	0.007	0.012	25.130	0.000	0.000	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.003	0.002	26.298	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	31	VAL	0	-0.011	-0.004	28.569	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	32	TRP	0	0.019	0.008	29.865	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.040	0.015	31.004	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	34	VAL	0	0.007	-0.010	32.690	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.949	0.981	33.969	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.032	-0.011	34.810	0.000	0.000	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.033	-0.014	36.027	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	38	GLN	0	0.012	-0.001	38.111	0.001	0.001	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.008	0.012	40.459	0.000	0.000	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.937	0.965	38.941	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	41	VAL	0	0.030	0.017	42.807	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.018	0.011	44.802	0.000	0.000	0.000	0.000	0.000	0.000
38	A	43	ALA	0	-0.030	-0.020	46.328	0.000	0.000	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.014	0.007	46.424	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.859	-0.920	48.348	0.001	0.001	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.888	0.940	48.081	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	47	TYR	0	-0.010	0.006	52.320	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.007	-0.004	51.990	0.000	0.000	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.802	0.907	51.887	-0.003	-0.003	0.000	0.000	0.000	0.000

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