FMO DATABASE

FMODB ID: 9QZ92

Calculation Name: 1CO4-A-Other549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CO4

Chain ID: A

ChEMBL ID:

UniProt ID: P41772

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	42
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-169247.61256
FMO2-HF: Nuclear repulsion	152150.839866
FMO2-HF: Total energy	-17096.772694
FMO2-MP2: Total energy	-17143.900011

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:MET)

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

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.
-36.447	-31.48	37.87	-20.181	-22.655	-0.227

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.673 / q_NPA : 0.844

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	VAL	0	-0.034	-0.036	2.783	-0.117	2.206	0.169	-0.911	-1.581	-0.002
4	A	4	ILE	0	0.052	0.032	5.303	2.137	2.173	-0.001	-0.003	-0.031	0.000
8	A	8	LYS	1	0.972	0.979	3.862	32.320	32.548	0.000	-0.026	-0.202	0.000
9	A	9	TYR	0	0.054	0.016	3.190	6.320	6.769	0.009	-0.113	-0.345	0.000
10	A	10	ALA	0	0.024	0.008	2.100	-21.336	-20.049	5.923	-3.611	-3.599	-0.032
11	A	11	CYS	0	-0.002	-0.005	3.398	10.037	10.091	0.034	0.010	-0.097	-0.001
20	A	20	ALA	0	0.017	0.016	2.958	-6.675	-5.802	0.063	-0.288	-0.649	0.000
21	A	21	ALA	0	0.009	-0.014	1.981	-33.171	-32.051	8.965	-4.437	-5.649	-0.068
22	A	22	GLN	0	0.026	0.009	2.981	-3.094	-1.592	4.277	-2.307	-3.471	-0.019
23	A	23	CYS	-1	-0.864	-0.817	2.021	-59.751	-59.670	4.497	-1.602	-2.976	-0.019
24	A	24	GLU	-1	-0.853	-0.921	1.774	-78.949	-82.037	13.935	-6.857	-3.990	-0.086
25	A	25	HIS	0	-0.100	-0.129	4.589	13.084	13.186	-0.001	-0.036	-0.065	0.000
5	A	5	ASN	0	0.005	-0.003	9.137	1.126	1.126	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.047	0.037	10.652	-0.437	-0.437	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.107	-0.048	8.552	0.678	0.678	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.824	-0.917	6.685	-24.538	-24.538	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.017	-0.017	9.685	1.070	1.070	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.053	-0.034	5.096	-0.900	-0.900	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.042	-0.032	5.324	0.360	0.360	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.889	0.953	6.814	23.234	23.234	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.040	0.003	9.219	2.182	2.182	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.051	0.017	8.456	2.828	2.828	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.991	0.977	6.563	32.092	32.092	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.013	0.000	6.932	-1.006	-1.006	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.808	-0.888	9.723	-20.051	-20.051	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.842	0.903	9.076	24.679	24.679	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.030	0.029	10.911	-0.942	-0.942	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.026	0.009	4.851	-2.445	-2.445	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.913	0.955	7.252	28.416	28.416	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.035	0.021	6.948	-4.236	-4.236	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.006	-0.013	6.628	1.614	1.614	0.000	0.000	0.000	0.000
34	A	34	LYS	1	1.017	1.001	7.925	18.888	18.888	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.029	-0.004	8.869	-0.567	-0.567	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.977	0.980	10.067	18.978	18.978	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.012	-0.005	13.158	-0.473	-0.473	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.923	0.975	16.034	13.530	13.530	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.058	0.047	18.874	-0.243	-0.243	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.009	-0.016	21.794	0.085	0.085	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.038	-0.023	24.465	0.508	0.508	0.000	0.000	0.000	0.000
42	A	42	THR	-1	-0.914	-0.949	24.916	-11.682	-11.682	0.000	0.000	0.000	0.000

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