FMO DATABASE

FMODB ID: K8443

Calculation Name: 6J4F-F-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6J4F

Chain ID: F

ChEMBL ID:

UniProt ID: Q9FG77

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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-359236.07738
FMO2-HF: Nuclear repulsion	333437.085608
FMO2-HF: Total energy	-25798.991772
FMO2-MP2: Total energy	-25874.427386

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:270:ALA)

Summations of interaction energy for fragment #1(A:270:ALA)

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.
152.337	154.41	0.031	-1.002	-1.102	-0.001

Interaction energy analysis for fragmet #1(A:270:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.887 / q_NPA : 0.939

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	272	ALA	0	0.072	0.038	3.383	-4.431	-3.007	0.031	-0.743	-0.713	-0.001
27	A	296	TYR	0	0.065	0.019	4.002	-2.517	-2.395	-0.001	-0.023	-0.098	0.000
42	A	311	ARG	1	0.878	0.938	3.409	56.746	57.273	0.001	-0.236	-0.291	0.000
4	A	273	GLU	-1	-0.891	-0.945	6.142	-33.064	-33.064	0.000	0.000	0.000	0.000
5	A	274	ASP	-1	-0.749	-0.848	7.718	-24.268	-24.268	0.000	0.000	0.000	0.000
6	A	275	GLY	0	0.030	0.016	10.912	1.982	1.982	0.000	0.000	0.000	0.000
7	A	276	TYR	0	-0.024	-0.019	11.863	1.759	1.759	0.000	0.000	0.000	0.000
8	A	277	ASN	0	0.080	0.053	10.853	-2.748	-2.748	0.000	0.000	0.000	0.000
9	A	278	TRP	0	-0.010	-0.044	8.881	1.622	1.622	0.000	0.000	0.000	0.000
10	A	279	ARG	1	0.981	0.995	10.081	18.871	18.871	0.000	0.000	0.000	0.000
11	A	280	LYS	1	0.852	0.926	6.206	41.091	41.091	0.000	0.000	0.000	0.000
12	A	281	TYR	0	-0.037	-0.030	9.279	1.749	1.749	0.000	0.000	0.000	0.000
13	A	282	GLY	0	0.048	0.027	11.256	1.742	1.742	0.000	0.000	0.000	0.000
14	A	283	GLN	0	0.024	0.010	7.981	-6.138	-6.138	0.000	0.000	0.000	0.000
15	A	284	LYS	1	0.936	0.974	11.409	18.772	18.772	0.000	0.000	0.000	0.000
16	A	285	LEU	0	0.069	0.053	12.967	-1.455	-1.455	0.000	0.000	0.000	0.000
17	A	286	VAL	0	-0.034	-0.017	14.596	1.134	1.134	0.000	0.000	0.000	0.000
18	A	287	LYS	1	0.988	0.982	17.091	12.962	12.962	0.000	0.000	0.000	0.000
19	A	288	GLY	0	-0.007	-0.011	19.798	0.344	0.344	0.000	0.000	0.000	0.000
20	A	289	SER	0	-0.019	-0.015	14.423	0.514	0.514	0.000	0.000	0.000	0.000
21	A	290	GLU	-1	-0.796	-0.864	14.459	-18.598	-18.598	0.000	0.000	0.000	0.000
22	A	291	TYR	0	-0.018	-0.006	9.600	-0.961	-0.961	0.000	0.000	0.000	0.000
23	A	292	PRO	0	-0.036	-0.021	8.187	1.091	1.091	0.000	0.000	0.000	0.000
24	A	293	ARG	1	0.865	0.927	8.776	17.257	17.257	0.000	0.000	0.000	0.000
25	A	294	SER	0	-0.044	-0.043	6.763	-0.542	-0.542	0.000	0.000	0.000	0.000
26	A	295	TYR	0	-0.021	-0.010	8.859	1.239	1.239	0.000	0.000	0.000	0.000
28	A	297	LYS	1	0.946	0.968	10.551	18.289	18.289	0.000	0.000	0.000	0.000
29	A	298	CYS	0	-0.033	-0.002	12.768	-0.845	-0.845	0.000	0.000	0.000	0.000
30	A	299	THR	0	-0.023	-0.028	13.261	0.858	0.858	0.000	0.000	0.000	0.000
31	A	300	ASN	0	0.029	0.018	15.737	1.167	1.167	0.000	0.000	0.000	0.000
32	A	301	PRO	0	0.065	0.036	18.856	-0.104	-0.104	0.000	0.000	0.000	0.000
33	A	302	ASN	0	0.034	0.001	21.954	0.434	0.434	0.000	0.000	0.000	0.000
34	A	303	CYS	-1	-0.850	-0.806	19.025	-15.463	-15.463	0.000	0.000	0.000	0.000
35	A	304	GLN	0	-0.031	-0.024	19.201	-0.542	-0.542	0.000	0.000	0.000	0.000
36	A	305	VAL	0	-0.005	0.014	15.848	-0.274	-0.274	0.000	0.000	0.000	0.000
37	A	306	LYS	1	0.880	0.937	14.523	15.033	15.033	0.000	0.000	0.000	0.000
38	A	307	LYS	1	0.871	0.948	7.932	32.567	32.567	0.000	0.000	0.000	0.000
39	A	308	LYS	1	0.921	0.962	11.246	17.866	17.866	0.000	0.000	0.000	0.000
40	A	309	VAL	0	0.002	-0.004	6.060	-0.580	-0.580	0.000	0.000	0.000	0.000
41	A	310	GLU	-1	-0.762	-0.837	8.492	-23.750	-23.750	0.000	0.000	0.000	0.000
43	A	312	SER	0	0.047	0.015	10.117	1.278	1.278	0.000	0.000	0.000	0.000
44	A	313	ARG	1	0.882	0.927	13.401	17.950	17.950	0.000	0.000	0.000	0.000
45	A	314	GLU	-1	-0.870	-0.944	15.411	-17.558	-17.558	0.000	0.000	0.000	0.000
46	A	315	GLY	0	0.024	0.009	17.386	-0.156	-0.156	0.000	0.000	0.000	0.000
47	A	316	HIS	0	-0.072	-0.028	9.964	0.234	0.234	0.000	0.000	0.000	0.000
48	A	317	ILE	0	0.067	0.051	12.592	-1.435	-1.435	0.000	0.000	0.000	0.000
49	A	318	THR	0	-0.049	-0.051	7.602	-5.306	-5.306	0.000	0.000	0.000	0.000
50	A	319	GLU	-1	-0.876	-0.916	10.588	-18.395	-18.395	0.000	0.000	0.000	0.000
51	A	320	ILE	0	-0.052	-0.050	9.127	-3.117	-3.117	0.000	0.000	0.000	0.000
52	A	321	ILE	0	0.017	0.021	11.828	1.787	1.787	0.000	0.000	0.000	0.000
53	A	322	TYR	0	-0.032	-0.057	11.553	-0.581	-0.581	0.000	0.000	0.000	0.000
54	A	323	LYS	1	0.943	0.973	15.961	15.057	15.057	0.000	0.000	0.000	0.000
55	A	324	GLY	0	0.026	0.004	18.647	-0.279	-0.279	0.000	0.000	0.000	0.000
56	A	325	ALA	0	0.050	0.028	19.835	-0.662	-0.662	0.000	0.000	0.000	0.000
57	A	326	HIS	1	0.850	0.898	15.242	17.917	17.917	0.000	0.000	0.000	0.000
58	A	327	ASN	0	0.017	-0.024	20.471	0.643	0.643	0.000	0.000	0.000	0.000
59	A	328	HIS	1	0.807	0.856	17.658	15.521	15.521	0.000	0.000	0.000	0.000
60	A	329	LEU	0	0.083	0.040	21.249	-0.512	-0.512	0.000	0.000	0.000	0.000
61	A	330	LYS	1	0.912	0.968	15.873	16.749	16.749	0.000	0.000	0.000	0.000
62	A	331	PRO	0	-0.059	-0.030	14.804	0.607	0.607	0.000	0.000	0.000	0.000
63	A	332	LEU	-1	-0.882	-0.920	17.520	-16.214	-16.214	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:270:ALA)