FMO DATABASE

FMODB ID: RL5G8

Calculation Name: 1RGO-A-Other547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RGO

Chain ID: A

ChEMBL ID:

UniProt ID: P47974

Base Structure: SolutionNMR

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	70
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-406682.866929
FMO2-HF: Nuclear repulsion	376543.333786
FMO2-HF: Total energy	-30139.533143
FMO2-MP2: Total energy	-30223.735535

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:151:SER)

Summations of interaction energy for fragment #1(A:151:SER)

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.
84.739	89.636	2.203	-2.807	-4.294	0.012

Interaction energy analysis for fragmet #1(A:151:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.920 / q_NPA : 0.949

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	153	ARG	1	0.965	0.990	2.296	34.048	36.886	2.130	-2.055	-2.913	0.016
4	A	154	TYR	0	0.020	0.044	2.971	2.023	3.526	0.070	-0.596	-0.978	-0.003
5	A	155	LYS	1	0.877	0.935	4.134	32.894	33.049	0.002	-0.044	-0.113	0.000
25	A	175	GLN	0	-0.067	-0.044	3.952	-15.773	-15.372	0.001	-0.112	-0.290	-0.001
6	A	156	THR	0	-0.049	-0.036	6.483	2.979	2.979	0.000	0.000	0.000	0.000
7	A	157	GLU	-1	-0.764	-0.841	8.805	-21.588	-21.588	0.000	0.000	0.000	0.000
8	A	158	LEU	0	0.064	0.037	10.337	-1.867	-1.867	0.000	0.000	0.000	0.000
9	A	159	CYS	0	-0.081	-0.038	12.211	-0.216	-0.216	0.000	0.000	0.000	0.000
10	A	160	ARG	1	0.874	0.927	11.850	20.948	20.948	0.000	0.000	0.000	0.000
11	A	161	PRO	0	0.100	0.041	14.695	0.510	0.510	0.000	0.000	0.000	0.000
12	A	162	PHE	0	-0.027	-0.024	16.125	0.481	0.481	0.000	0.000	0.000	0.000
13	A	163	GLU	-1	-0.904	-0.962	16.978	-15.473	-15.473	0.000	0.000	0.000	0.000
14	A	164	GLU	-1	-0.950	-0.972	19.090	-14.376	-14.376	0.000	0.000	0.000	0.000
15	A	165	SER	0	-0.064	-0.043	20.979	0.745	0.745	0.000	0.000	0.000	0.000
16	A	166	GLY	0	0.010	0.026	21.353	0.331	0.331	0.000	0.000	0.000	0.000
17	A	167	THR	0	-0.044	-0.023	19.890	-0.295	-0.295	0.000	0.000	0.000	0.000
18	A	168	CYS	-1	-0.779	-0.829	14.068	-22.841	-22.841	0.000	0.000	0.000	0.000
19	A	169	LYS	1	0.964	0.983	16.304	17.234	17.234	0.000	0.000	0.000	0.000
20	A	170	TYR	0	-0.027	-0.036	11.701	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	171	GLY	0	0.042	0.022	13.828	-0.487	-0.487	0.000	0.000	0.000	0.000
22	A	172	GLU	-1	-0.836	-0.928	13.270	-21.546	-21.546	0.000	0.000	0.000	0.000
23	A	173	LYS	1	0.872	0.940	9.867	20.355	20.355	0.000	0.000	0.000	0.000
24	A	174	CYS	0	-0.074	-0.052	8.800	-4.483	-4.483	0.000	0.000	0.000	0.000
26	A	176	PHE	0	-0.013	-0.002	5.970	-3.790	-3.790	0.000	0.000	0.000	0.000
27	A	177	ALA	0	0.005	0.004	8.816	0.494	0.494	0.000	0.000	0.000	0.000
28	A	178	HIS	1	0.845	0.895	11.642	22.535	22.535	0.000	0.000	0.000	0.000
29	A	179	GLY	0	0.101	0.057	14.735	1.345	1.345	0.000	0.000	0.000	0.000
30	A	180	PHE	0	0.054	0.006	15.246	-1.423	-1.423	0.000	0.000	0.000	0.000
31	A	181	HIS	0	0.008	0.014	16.493	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	182	GLU	-1	-0.804	-0.896	12.027	-24.483	-24.483	0.000	0.000	0.000	0.000
33	A	183	LEU	0	-0.055	-0.008	11.533	-2.626	-2.626	0.000	0.000	0.000	0.000
34	A	184	ARG	1	0.849	0.915	6.332	39.925	39.925	0.000	0.000	0.000	0.000
35	A	185	SER	0	0.042	0.017	11.328	1.229	1.229	0.000	0.000	0.000	0.000
36	A	186	LEU	0	-0.048	-0.023	9.245	-2.237	-2.237	0.000	0.000	0.000	0.000
37	A	187	THR	0	0.009	0.005	10.099	1.947	1.947	0.000	0.000	0.000	0.000
38	A	188	ARG	1	0.856	0.924	10.648	17.022	17.022	0.000	0.000	0.000	0.000
39	A	189	HIS	0	0.089	0.049	13.313	0.398	0.398	0.000	0.000	0.000	0.000
40	A	190	PRO	0	0.047	0.015	16.107	0.144	0.144	0.000	0.000	0.000	0.000
41	A	191	LYS	1	0.877	0.932	19.545	12.656	12.656	0.000	0.000	0.000	0.000
42	A	192	TYR	0	-0.028	0.001	14.273	0.365	0.365	0.000	0.000	0.000	0.000
43	A	193	LYS	1	0.849	0.928	16.977	15.903	15.903	0.000	0.000	0.000	0.000
44	A	194	THR	0	0.026	0.005	20.867	0.561	0.561	0.000	0.000	0.000	0.000
45	A	195	GLU	-1	-0.866	-0.920	23.099	-11.142	-11.142	0.000	0.000	0.000	0.000
46	A	196	LEU	0	0.029	0.020	23.312	-0.491	-0.491	0.000	0.000	0.000	0.000
47	A	197	CYS	0	-0.029	0.006	20.051	-0.217	-0.217	0.000	0.000	0.000	0.000
48	A	198	ARG	1	1.022	0.998	22.835	10.596	10.596	0.000	0.000	0.000	0.000
49	A	199	THR	0	0.019	0.015	20.932	0.348	0.348	0.000	0.000	0.000	0.000
50	A	200	PHE	0	0.041	0.024	22.567	0.176	0.176	0.000	0.000	0.000	0.000
51	A	201	HIS	0	-0.023	-0.028	24.371	0.571	0.571	0.000	0.000	0.000	0.000
52	A	202	THR	0	-0.063	-0.026	27.015	0.439	0.439	0.000	0.000	0.000	0.000
53	A	203	ILE	0	-0.043	-0.032	24.477	0.216	0.216	0.000	0.000	0.000	0.000
54	A	204	GLY	0	0.051	0.045	27.314	0.132	0.132	0.000	0.000	0.000	0.000
55	A	205	PHE	0	0.008	-0.004	19.518	-0.316	-0.316	0.000	0.000	0.000	0.000
56	A	206	CYS	0	-0.046	-0.038	18.875	-0.227	-0.227	0.000	0.000	0.000	0.000
57	A	207	PRO	0	0.029	0.025	16.770	-0.373	-0.373	0.000	0.000	0.000	0.000
58	A	208	TYR	0	-0.017	-0.017	12.460	-0.572	-0.572	0.000	0.000	0.000	0.000
59	A	209	GLY	0	0.040	0.026	13.956	-0.936	-0.936	0.000	0.000	0.000	0.000
60	A	210	PRO	0	0.066	0.023	14.650	0.119	0.119	0.000	0.000	0.000	0.000
61	A	211	ARG	1	0.815	0.877	9.239	24.327	24.327	0.000	0.000	0.000	0.000
62	A	212	CYS	0	-0.048	0.004	12.758	-0.480	-0.480	0.000	0.000	0.000	0.000
63	A	213	HIS	0	0.010	-0.014	11.262	0.517	0.517	0.000	0.000	0.000	0.000
64	A	214	PHE	0	0.010	0.011	16.265	0.233	0.233	0.000	0.000	0.000	0.000
65	A	215	ILE	0	0.021	0.009	19.912	-0.448	-0.448	0.000	0.000	0.000	0.000
66	A	216	HIS	0	-0.023	-0.030	18.150	0.570	0.570	0.000	0.000	0.000	0.000
67	A	217	ASN	0	0.053	0.020	23.239	0.548	0.548	0.000	0.000	0.000	0.000
68	A	218	ALA	0	-0.093	-0.052	25.123	-0.410	-0.410	0.000	0.000	0.000	0.000
69	A	219	ASP	-1	-0.926	-0.950	27.450	-9.384	-9.384	0.000	0.000	0.000	0.000
70	A	220	GLU	-2	-1.924	-1.953	24.627	-22.484	-22.484	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:151:SER)