FMO DATABASE

FMODB ID: LVQG9

Calculation Name: 2F4M-B-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion | chloride ion

Ligand 3-letter code: ZN | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F4M

Chain ID: B

ChEMBL ID:

UniProt ID: Q9JI78

Base Structure: X-ray

Registration Date: 2025-10-05

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	61
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-365547.279748
FMO2-HF: Nuclear repulsion	340429.340251
FMO2-HF: Total energy	-25117.939497
FMO2-MP2: Total energy	-25191.414417

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:273:GLY)

Summations of interaction energy for fragment #1(A:273:GLY)

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.
-63.211	-60.155	12.432	-7.827	-7.66	-0.075

Interaction energy analysis for fragmet #1(A:273:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.924

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

Sort

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	275	PRO	0	0.025	-0.007	3.818	-6.361	-5.656	-0.009	-0.404	-0.292	0.000
5	A	277	GLU	-1	-0.792	-0.883	2.311	-103.332	-102.306	9.413	-5.308	-5.131	-0.060
6	A	278	PHE	0	-0.013	-0.002	4.315	4.403	4.539	-0.001	-0.035	-0.101	0.000
8	A	280	ARG	1	0.748	0.831	4.669	49.449	49.503	-0.001	-0.009	-0.043	0.000
51	A	323	HIS	0	-0.044	-0.020	2.367	0.017	1.152	3.030	-2.071	-2.093	-0.015
4	A	276	LEU	0	0.011	0.015	5.714	1.420	1.420	0.000	0.000	0.000	0.000
7	A	279	LEU	0	0.008	0.008	7.651	4.126	4.126	0.000	0.000	0.000	0.000
9	A	281	ASN	0	0.011	-0.010	8.821	2.052	2.052	0.000	0.000	0.000	0.000
10	A	282	GLN	0	-0.016	0.012	11.382	3.010	3.010	0.000	0.000	0.000	0.000
11	A	283	PRO	0	0.074	0.048	13.802	-0.099	-0.099	0.000	0.000	0.000	0.000
12	A	284	GLN	0	0.047	0.006	16.183	0.662	0.662	0.000	0.000	0.000	0.000
13	A	285	PHE	0	-0.013	-0.014	9.488	0.155	0.155	0.000	0.000	0.000	0.000
14	A	286	GLN	0	0.034	0.010	13.579	0.533	0.533	0.000	0.000	0.000	0.000
15	A	287	GLN	0	0.027	0.021	15.402	0.775	0.775	0.000	0.000	0.000	0.000
16	A	288	MET	0	-0.018	-0.002	15.119	0.028	0.028	0.000	0.000	0.000	0.000
17	A	289	ARG	1	0.786	0.890	10.802	26.625	26.625	0.000	0.000	0.000	0.000
18	A	290	GLN	0	-0.028	-0.018	15.206	0.908	0.908	0.000	0.000	0.000	0.000
19	A	291	ILE	0	0.012	0.007	18.697	0.668	0.668	0.000	0.000	0.000	0.000
20	A	292	ILE	0	-0.011	-0.016	15.930	0.650	0.650	0.000	0.000	0.000	0.000
21	A	293	GLN	0	-0.053	-0.054	14.427	1.214	1.214	0.000	0.000	0.000	0.000
22	A	294	GLN	0	-0.032	-0.006	18.877	0.748	0.748	0.000	0.000	0.000	0.000
23	A	295	ASN	0	-0.079	-0.034	21.554	1.146	1.146	0.000	0.000	0.000	0.000
24	A	296	PRO	0	0.072	0.032	20.078	-0.178	-0.178	0.000	0.000	0.000	0.000
25	A	297	SER	0	-0.027	-0.015	21.058	-0.372	-0.372	0.000	0.000	0.000	0.000
26	A	298	LEU	0	0.022	0.006	21.568	0.248	0.248	0.000	0.000	0.000	0.000
27	A	299	LEU	0	0.012	0.020	15.498	-0.292	-0.292	0.000	0.000	0.000	0.000
28	A	300	PRO	0	0.012	-0.009	18.969	-0.393	-0.393	0.000	0.000	0.000	0.000
29	A	301	ALA	0	0.020	0.013	21.268	0.003	0.003	0.000	0.000	0.000	0.000
30	A	302	LEU	0	0.011	0.009	15.460	0.067	0.067	0.000	0.000	0.000	0.000
31	A	303	LEU	0	0.004	0.000	14.606	-0.307	-0.307	0.000	0.000	0.000	0.000
32	A	304	GLN	0	0.005	-0.009	18.221	0.310	0.310	0.000	0.000	0.000	0.000
33	A	305	GLN	0	0.031	0.030	21.380	0.612	0.612	0.000	0.000	0.000	0.000
34	A	306	ILE	0	-0.003	-0.006	14.709	0.052	0.052	0.000	0.000	0.000	0.000
35	A	307	GLY	0	-0.014	-0.019	18.780	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	308	ARG	1	0.832	0.918	20.632	12.622	12.622	0.000	0.000	0.000	0.000
37	A	309	GLU	-1	-0.923	-0.953	20.814	-13.016	-13.016	0.000	0.000	0.000	0.000
38	A	310	ASN	0	-0.024	-0.019	16.176	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	311	PRO	0	0.083	0.039	17.663	-1.064	-1.064	0.000	0.000	0.000	0.000
40	A	312	GLN	0	0.023	0.019	15.483	-1.060	-1.060	0.000	0.000	0.000	0.000
41	A	313	LEU	0	0.035	0.017	11.366	-1.439	-1.439	0.000	0.000	0.000	0.000
42	A	314	LEU	0	0.029	0.024	13.217	-1.446	-1.446	0.000	0.000	0.000	0.000
43	A	315	GLN	0	-0.003	0.009	14.905	-0.474	-0.474	0.000	0.000	0.000	0.000
44	A	316	GLN	0	-0.006	-0.010	10.278	-1.603	-1.603	0.000	0.000	0.000	0.000
45	A	317	ILE	0	0.012	-0.001	10.145	-2.218	-2.218	0.000	0.000	0.000	0.000
46	A	318	SER	0	-0.025	-0.027	11.209	-0.358	-0.358	0.000	0.000	0.000	0.000
47	A	319	GLN	0	-0.085	-0.040	11.372	0.771	0.771	0.000	0.000	0.000	0.000
48	A	320	HIS	1	0.818	0.906	6.817	32.768	32.768	0.000	0.000	0.000	0.000
49	A	321	GLN	0	0.057	0.041	8.126	-1.879	-1.879	0.000	0.000	0.000	0.000
50	A	322	GLU	-1	-0.884	-0.941	9.005	-26.111	-26.111	0.000	0.000	0.000	0.000
52	A	324	PHE	0	0.037	0.008	5.851	-0.802	-0.802	0.000	0.000	0.000	0.000
53	A	325	ILE	0	0.035	0.017	8.120	1.331	1.331	0.000	0.000	0.000	0.000
54	A	326	GLN	0	0.042	0.033	6.064	-3.133	-3.133	0.000	0.000	0.000	0.000
55	A	327	MET	0	-0.063	-0.033	5.313	-1.141	-1.141	0.000	0.000	0.000	0.000
56	A	328	LEU	0	-0.001	-0.003	8.095	2.123	2.123	0.000	0.000	0.000	0.000
57	A	329	ASN	0	-0.051	-0.030	11.447	2.941	2.941	0.000	0.000	0.000	0.000
58	A	330	GLU	-1	-0.776	-0.837	8.982	-32.006	-32.006	0.000	0.000	0.000	0.000
59	A	331	PRO	0	-0.009	0.015	12.102	0.028	0.028	0.000	0.000	0.000	0.000
60	A	332	VAL	0	-0.035	-0.029	14.194	-1.406	-1.406	0.000	0.000	0.000	0.000
61	A	333	GLY	-1	-0.874	-0.909	16.161	-15.162	-15.162	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:273:GLY)