FMO DATABASE

FMODB ID: J4V19

Calculation Name: 1CL4-A-Other547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CL4

Chain ID: A

ChEMBL ID:

UniProt ID: P07567

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	32
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-116246.769758
FMO2-HF: Nuclear repulsion	103159.452743
FMO2-HF: Total energy	-13087.317015
FMO2-MP2: Total energy	-13123.437096

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:49:VAL)

Summations of interaction energy for fragment #1(A:49: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.
56.115	57.715	-0.004	-0.672	-0.924	0.001

Interaction energy analysis for fragmet #1(A:49:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / q_NPA : 0.919

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	51	GLY	0	0.067	0.021	3.709	-1.247	0.244	-0.003	-0.654	-0.833	0.001
14	A	62	TRP	0	0.085	0.010	4.544	-3.020	-2.911	-0.001	-0.018	-0.091	0.000
4	A	52	LEU	0	-0.053	-0.034	6.345	1.349	1.349	0.000	0.000	0.000	0.000
5	A	53	CYS	0	-0.015	0.025	10.035	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	54	PRO	0	0.031	0.015	9.726	1.909	1.909	0.000	0.000	0.000	0.000
7	A	55	ARG	1	0.922	0.948	12.670	19.110	19.110	0.000	0.000	0.000	0.000
8	A	56	CYS	0	-0.022	0.001	14.250	1.223	1.223	0.000	0.000	0.000	0.000
9	A	57	LYS	1	0.987	0.997	15.280	17.424	17.424	0.000	0.000	0.000	0.000
10	A	58	ARG	1	0.949	0.971	15.748	14.846	14.846	0.000	0.000	0.000	0.000
11	A	59	GLY	0	0.036	0.028	12.688	0.700	0.700	0.000	0.000	0.000	0.000
12	A	60	LYS	1	0.885	0.947	7.422	25.242	25.242	0.000	0.000	0.000	0.000
13	A	61	HIS	0	0.091	0.059	7.284	-1.547	-1.547	0.000	0.000	0.000	0.000
15	A	63	ALA	0	0.014	-0.002	9.422	2.163	2.163	0.000	0.000	0.000	0.000
16	A	64	ASN	0	-0.005	-0.020	12.421	0.337	0.337	0.000	0.000	0.000	0.000
17	A	65	GLU	-1	-0.936	-0.949	11.024	-24.643	-24.643	0.000	0.000	0.000	0.000
18	A	66	CYS	0	-0.040	-0.008	12.806	-0.574	-0.574	0.000	0.000	0.000	0.000
19	A	67	LYS	1	0.963	0.976	14.707	17.408	17.408	0.000	0.000	0.000	0.000
20	A	68	SER	0	0.039	0.008	16.872	0.235	0.235	0.000	0.000	0.000	0.000
21	A	69	LYS	1	0.925	0.966	18.708	13.017	13.017	0.000	0.000	0.000	0.000
22	A	70	THR	0	-0.067	-0.047	21.924	-0.354	-0.354	0.000	0.000	0.000	0.000
23	A	71	ASP	-1	-0.726	-0.841	24.171	-10.415	-10.415	0.000	0.000	0.000	0.000
24	A	72	ASN	0	-0.082	-0.049	25.618	-0.604	-0.604	0.000	0.000	0.000	0.000
25	A	73	GLN	0	-0.008	-0.007	25.607	0.021	0.021	0.000	0.000	0.000	0.000
26	A	74	GLY	0	0.035	-0.004	22.157	-0.132	-0.132	0.000	0.000	0.000	0.000
27	A	75	ASN	0	-0.119	-0.061	19.120	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	76	PRO	0	0.030	0.035	20.930	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	77	ILE	0	-0.055	-0.020	19.017	0.081	0.081	0.000	0.000	0.000	0.000
30	A	78	PRO	0	0.065	0.031	22.408	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	79	PRO	0	-0.037	-0.016	20.690	0.141	0.141	0.000	0.000	0.000	0.000
32	A	80	HIS	-1	-0.910	-0.961	19.255	-16.350	-16.350	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:VAL)