FMO DATABASE

FMODB ID: 3G2QL

Calculation Name: 2CT5-A-Other549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CT5

Chain ID: A

ChEMBL ID:

UniProt ID: O96006

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-398484.800937
FMO2-HF: Nuclear repulsion	369262.846357
FMO2-HF: Total energy	-29221.95458
FMO2-MP2: Total energy	-29303.889258

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
31.094	32.565	-0.017	-0.598	-0.856	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.918

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	3	SER	0	0.068	0.039	3.835	8.063	9.345	-0.016	-0.580	-0.686	-0.002
4	A	4	GLY	0	0.055	0.030	4.434	-4.355	-4.166	-0.001	-0.018	-0.170	0.000
5	A	5	SER	0	-0.062	-0.041	5.322	-4.991	-4.991	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.016	-0.002	6.131	4.570	4.570	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.093	0.036	8.931	2.307	2.307	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.052	-0.019	8.010	0.541	0.541	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.990	0.988	10.124	17.970	17.970	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.003	0.004	11.618	0.491	0.491	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.049	0.005	7.835	-0.992	-0.992	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.911	0.969	12.378	20.611	20.611	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.059	0.027	15.483	-0.132	-0.132	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.076	-0.035	13.773	0.870	0.870	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.026	0.016	12.734	-2.031	-2.031	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.033	-0.013	7.480	1.500	1.500	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.815	-0.892	13.246	-20.775	-20.775	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.032	-0.018	14.208	1.421	1.421	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.005	-0.010	14.985	-1.816	-1.816	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.026	0.012	17.179	1.083	1.083	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.895	-0.946	18.169	-14.236	-14.236	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.029	0.017	18.291	-0.366	-0.366	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.074	-0.039	13.433	-1.052	-1.052	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.037	0.012	13.122	-1.867	-1.867	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.008	0.008	9.059	-1.226	-1.226	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.019	-0.004	8.591	-2.117	-2.117	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.024	-0.003	8.931	-2.401	-2.401	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.932	0.963	8.619	25.078	25.078	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.928	0.960	10.667	19.371	19.371	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.021	0.021	10.620	-1.251	-1.251	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.002	0.007	14.015	1.084	1.084	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.017	0.009	16.687	-0.598	-0.598	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.866	0.897	15.791	19.418	19.418	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.012	0.017	20.239	0.464	0.464	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.016	0.003	22.866	0.328	0.328	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.019	0.009	21.647	0.362	0.362	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.057	0.050	22.461	0.131	0.131	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.029	-0.034	19.317	-1.143	-1.143	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.004	0.000	16.869	0.546	0.546	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.020	-0.010	15.869	-1.141	-1.141	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.008	0.002	8.526	0.255	0.255	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.002	0.006	13.142	0.712	0.712	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.021	-0.022	12.013	-1.520	-1.520	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.016	0.009	11.532	-2.271	-2.271	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.035	0.015	10.361	0.670	0.670	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.034	0.021	12.964	0.528	0.528	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.034	-0.004	16.626	1.485	1.485	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.016	0.012	12.980	0.587	0.587	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.008	-0.010	16.716	0.882	0.882	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.054	0.024	19.101	0.763	0.763	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.024	0.002	19.922	0.593	0.593	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.012	-0.005	18.913	0.574	0.574	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.844	-0.906	22.706	-11.883	-11.883	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.797	0.887	25.178	12.258	12.258	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.109	-0.041	24.513	0.537	0.537	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.020	-0.006	22.587	0.552	0.552	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.069	0.018	25.147	-0.466	-0.466	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.922	-0.950	27.372	-10.590	-10.590	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.830	-0.941	22.004	-13.892	-13.892	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.031	-0.012	22.074	-0.779	-0.779	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.016	-0.007	23.246	-0.251	-0.251	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.953	-0.978	23.292	-12.744	-12.744	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.068	-0.037	15.415	-0.885	-0.885	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.036	-0.014	19.997	-0.576	-0.576	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.883	0.948	21.436	12.908	12.908	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.003	-0.001	22.534	-0.412	-0.412	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.024	-0.015	23.422	0.811	0.811	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.023	-0.023	25.561	-0.144	-0.144	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.006	0.016	27.733	0.176	0.176	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.012	-0.002	29.572	-0.341	-0.341	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.012	-0.002	28.676	0.225	0.225	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.041	-0.037	30.747	0.136	0.136	0.000	0.000	0.000	0.000
73	A	73	GLY	-1	-0.943	-0.943	29.316	-10.523	-10.523	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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