FMO DATABASE

FMODB ID: JYVM9

Calculation Name: 4F14-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4F14

Chain ID: A

ChEMBL ID:

UniProt ID: O76041

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	56
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-316972.472973
FMO2-HF: Nuclear repulsion	293564.590361
FMO2-HF: Total energy	-23407.882612
FMO2-MP2: Total energy	-23474.582531

3D Structure Molmil

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:958:THR)

Summations of interaction energy for fragment #1(A:958:THR)

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.
-169.247	-159.383	3.932	-5.728	-8.069	-0.046

Interaction energy analysis for fragmet #1(A:958:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.768 / q_NPA : 0.872

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	960	ARG	1	0.828	0.906	2.930	31.718	34.513	0.264	-1.409	-1.650	-0.012
4	A	961	ALA	0	0.004	0.011	5.398	1.579	1.581	-0.001	-0.001	0.000	0.000
23	A	980	TYR	0	-0.013	-0.004	2.756	-2.840	-2.156	0.194	-0.194	-0.685	0.000
24	A	981	ILE	0	0.006	0.005	3.514	4.076	4.508	0.011	-0.134	-0.310	0.000
25	A	982	VAL	0	-0.043	-0.037	2.449	-26.748	-22.150	3.449	-3.670	-4.377	-0.033
26	A	983	ASN	0	-0.031	-0.031	3.814	3.631	3.753	0.002	-0.015	-0.109	0.000
27	A	984	VAL	0	0.013	0.018	3.992	3.727	3.898	0.000	-0.031	-0.139	0.000
55	A	1012	PHE	0	-0.067	-0.056	3.397	-7.142	-6.713	0.012	-0.149	-0.291	-0.001
56	A	1013	VAL	-1	-0.896	-0.931	3.963	-43.954	-43.323	0.001	-0.125	-0.508	0.000
5	A	962	MET	0	-0.035	-0.004	8.994	0.615	0.615	0.000	0.000	0.000	0.000
6	A	963	TYR	0	0.012	-0.001	12.057	2.038	2.038	0.000	0.000	0.000	0.000
7	A	964	ASP	-1	-0.893	-0.946	13.628	-18.363	-18.363	0.000	0.000	0.000	0.000
8	A	965	TYR	0	-0.082	-0.069	14.767	0.501	0.501	0.000	0.000	0.000	0.000
9	A	966	SER	0	-0.053	-0.034	16.343	-0.129	-0.129	0.000	0.000	0.000	0.000
10	A	967	ALA	0	-0.010	-0.004	17.721	0.179	0.179	0.000	0.000	0.000	0.000
11	A	968	GLN	0	-0.104	-0.071	19.043	1.285	1.285	0.000	0.000	0.000	0.000
12	A	969	ASP	-1	-0.834	-0.896	21.042	-12.169	-12.169	0.000	0.000	0.000	0.000
13	A	970	GLU	-1	-1.001	-1.017	20.787	-12.759	-12.759	0.000	0.000	0.000	0.000
14	A	971	ASP	-1	-0.961	-0.974	18.624	-15.734	-15.734	0.000	0.000	0.000	0.000
15	A	972	GLU	-1	-0.773	-0.843	16.171	-17.589	-17.589	0.000	0.000	0.000	0.000
16	A	973	VAL	0	-0.097	-0.049	11.577	0.351	0.351	0.000	0.000	0.000	0.000
17	A	974	SER	0	0.009	0.010	14.429	0.046	0.046	0.000	0.000	0.000	0.000
18	A	975	PHE	0	-0.099	-0.057	10.790	-1.098	-1.098	0.000	0.000	0.000	0.000
19	A	976	ARG	1	0.928	0.959	11.987	18.448	18.448	0.000	0.000	0.000	0.000
20	A	977	ASP	-1	-0.829	-0.926	11.327	-22.529	-22.529	0.000	0.000	0.000	0.000
21	A	978	GLY	0	-0.010	0.001	9.247	0.589	0.589	0.000	0.000	0.000	0.000
22	A	979	ASP	-1	-0.813	-0.860	7.952	-25.735	-25.735	0.000	0.000	0.000	0.000
28	A	985	GLN	0	-0.044	-0.021	5.976	-2.518	-2.518	0.000	0.000	0.000	0.000
29	A	986	PRO	0	0.003	0.000	8.392	1.526	1.526	0.000	0.000	0.000	0.000
30	A	987	ILE	0	-0.035	-0.007	11.011	0.761	0.761	0.000	0.000	0.000	0.000
31	A	988	ASP	-1	-0.860	-0.937	14.689	-16.370	-16.370	0.000	0.000	0.000	0.000
32	A	989	ASP	-1	-0.971	-0.984	14.756	-17.467	-17.467	0.000	0.000	0.000	0.000
33	A	990	GLY	0	0.004	0.012	16.109	-0.446	-0.446	0.000	0.000	0.000	0.000
34	A	991	TRP	0	-0.008	0.002	14.482	-1.000	-1.000	0.000	0.000	0.000	0.000
35	A	992	MET	0	-0.022	-0.016	7.850	-1.430	-1.430	0.000	0.000	0.000	0.000
36	A	993	TYR	0	0.032	0.024	11.031	1.268	1.268	0.000	0.000	0.000	0.000
37	A	994	GLY	0	0.022	0.001	7.508	-4.041	-4.041	0.000	0.000	0.000	0.000
38	A	995	THR	0	-0.039	-0.033	7.032	3.298	3.298	0.000	0.000	0.000	0.000
39	A	996	VAL	0	0.046	0.027	6.398	-4.935	-4.935	0.000	0.000	0.000	0.000
40	A	997	GLN	0	-0.017	-0.016	5.161	0.724	0.724	0.000	0.000	0.000	0.000
41	A	998	ARG	1	0.783	0.852	7.213	23.508	23.508	0.000	0.000	0.000	0.000
42	A	999	THR	0	-0.015	-0.021	10.249	1.530	1.530	0.000	0.000	0.000	0.000
43	A	1000	GLY	0	0.005	0.019	10.732	1.382	1.382	0.000	0.000	0.000	0.000
44	A	1001	ARG	1	0.917	0.964	11.839	17.331	17.331	0.000	0.000	0.000	0.000
45	A	1002	THR	0	0.013	0.010	10.862	-2.541	-2.541	0.000	0.000	0.000	0.000
46	A	1003	GLY	0	0.016	0.014	11.882	1.851	1.851	0.000	0.000	0.000	0.000
47	A	1004	MET	0	0.001	-0.004	12.053	-2.149	-2.149	0.000	0.000	0.000	0.000
48	A	1005	LEU	0	-0.018	-0.011	8.818	0.003	0.003	0.000	0.000	0.000	0.000
49	A	1006	PRO	0	0.038	0.041	12.672	-0.573	-0.573	0.000	0.000	0.000	0.000
50	A	1007	ALA	0	0.021	-0.012	11.781	-1.352	-1.352	0.000	0.000	0.000	0.000
51	A	1008	ASN	0	-0.001	-0.010	12.354	-1.736	-1.736	0.000	0.000	0.000	0.000
52	A	1009	TYR	0	-0.016	-0.008	13.220	1.025	1.025	0.000	0.000	0.000	0.000
53	A	1010	ILE	0	-0.070	-0.027	7.348	-1.605	-1.605	0.000	0.000	0.000	0.000
54	A	1011	GLU	-1	-0.812	-0.885	7.719	-27.285	-27.285	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:958:THR)