FMO DATABASE

FMODB ID: QM7YY

Calculation Name: 2M3Z-A-Other547

Preferred Name:

Target Type:

Ligand Name: (3e)-3-{(2z)-[(5z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1h-indole-5-sulfonic acid | zinc ion

Ligand 3-letter code: 1HF | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2M3Z

Chain ID: A

ChEMBL ID:

UniProt ID: P12497

Base Structure: SolutionNMR

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	55
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-272541.758968
FMO2-HF: Nuclear repulsion	248772.164887
FMO2-HF: Total energy	-23769.59408
FMO2-MP2: Total energy	-23833.385515

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:1:ILE)

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

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.
191.886	197.191	1.808	-2.46	-4.654	-0.021

Interaction energy analysis for fragmet #1(A:1:ILE)

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 : 0.942

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	LYS	1	0.974	0.984	3.269	30.466	33.125	0.129	-1.157	-1.631	-0.005
4	A	4	GLY	0	0.064	0.050	5.216	3.755	3.842	-0.001	-0.003	-0.084	0.000
9	A	9	GLN	0	0.026	-0.001	2.651	-7.915	-5.998	1.681	-1.182	-2.416	-0.016
10	A	10	ARG	1	0.938	0.976	3.778	41.698	42.177	0.000	-0.101	-0.378	0.000
11	A	11	LYS	1	1.015	1.015	4.684	32.967	33.130	-0.001	-0.017	-0.145	0.000
5	A	5	ASN	0	0.060	0.037	7.748	-3.607	-3.607	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.013	-0.001	10.123	-0.983	-0.983	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.867	0.901	7.165	21.625	21.625	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.036	0.015	6.351	-0.449	-0.449	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.002	0.011	7.561	3.546	3.546	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.003	0.010	7.925	-3.357	-3.357	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.925	0.957	9.617	22.538	22.538	0.000	0.000	0.000	0.000
15	A	15	CYS	-1	-0.817	-0.748	12.144	-17.278	-17.278	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.010	-0.017	10.139	-0.210	-0.210	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.003	-0.020	15.927	0.828	0.828	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.072	-0.113	18.779	0.499	0.499	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.035	0.031	16.898	0.299	0.299	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.937	0.951	17.142	15.481	15.481	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.820	-0.904	13.346	-20.973	-20.973	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.007	0.005	13.365	1.446	1.446	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.026	-0.016	14.726	0.380	0.380	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.047	0.015	11.533	-0.986	-0.986	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.075	0.020	14.465	1.047	1.047	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.967	0.974	16.380	16.365	16.365	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.006	0.002	17.014	1.172	1.172	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.093	-0.047	18.675	0.656	0.656	0.000	0.000	0.000	0.000
29	A	29	ARG	1	1.010	0.992	20.284	12.279	12.279	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.022	0.022	22.920	0.421	0.421	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.057	0.029	24.693	-0.155	-0.155	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.842	0.927	20.599	12.786	12.786	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.917	0.963	22.653	13.542	13.542	0.000	0.000	0.000	0.000
34	A	34	LYS	1	1.013	1.000	26.195	9.152	9.152	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.062	0.026	25.027	0.296	0.296	0.000	0.000	0.000	0.000
36	A	36	CYS	-1	-0.891	-0.770	19.435	-15.364	-15.364	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.011	-0.035	17.622	-0.328	-0.328	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.822	0.871	13.215	16.640	16.640	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.035	-0.076	16.354	-0.233	-0.233	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.026	0.021	19.202	0.334	0.334	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.959	0.976	21.998	12.556	12.556	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.912	-0.967	24.409	-10.109	-10.109	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.039	0.020	26.909	-0.122	-0.122	0.000	0.000	0.000	0.000
44	A	44	HIS	1	0.912	0.958	21.096	12.770	12.770	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.032	0.000	21.682	-0.611	-0.611	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.017	-0.018	15.377	-0.299	-0.299	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.896	0.936	17.163	12.200	12.200	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.846	-0.910	18.470	-12.027	-12.027	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.061	-0.032	18.094	0.036	0.036	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.008	-0.010	17.512	-1.002	-1.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.915	-0.932	18.658	-12.124	-12.124	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.922	0.952	16.750	13.553	13.553	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.028	-0.020	16.506	-0.272	-0.272	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.002	-0.001	20.371	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	55	ASN	-1	-0.931	-0.947	23.477	-10.990	-10.990	0.000	0.000	0.000	0.000

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