FMO DATABASE

FMODB ID: JV879

Calculation Name: 6IR8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6IR8

Chain ID: A

ChEMBL ID:

UniProt ID: B9FNW2

Base Structure: X-ray

Registration Date: 2025-10-06

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	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-324684.016386
FMO2-HF: Nuclear repulsion	295447.227875
FMO2-HF: Total energy	-29236.788511
FMO2-MP2: Total energy	-29319.71405

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:110:ASN)

Summations of interaction energy for fragment #1(A:110:ASN)

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.
40.836	43.682	0.015	-1.537	-1.323	-0.005

Interaction energy analysis for fragmet #1(A:110:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.881 / q_NPA : 0.923

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	112	VAL	0	0.041	0.016	3.187	-10.715	-7.869	0.015	-1.537	-1.323	-0.005
4	A	113	VAL	0	-0.001	0.005	5.801	3.175	3.175	0.000	0.000	0.000	0.000
5	A	114	VAL	0	0.022	0.014	9.624	0.490	0.490	0.000	0.000	0.000	0.000
6	A	115	LYS	1	0.951	0.955	12.146	17.369	17.369	0.000	0.000	0.000	0.000
7	A	116	ASN	0	-0.010	0.002	15.004	0.914	0.914	0.000	0.000	0.000	0.000
8	A	117	LEU	0	-0.018	-0.026	12.935	-1.330	-1.330	0.000	0.000	0.000	0.000
9	A	118	ASP	-1	-0.867	-0.912	14.373	-17.811	-17.811	0.000	0.000	0.000	0.000
10	A	119	ASP	-1	-0.837	-0.915	10.290	-26.360	-26.360	0.000	0.000	0.000	0.000
11	A	120	GLY	0	0.012	0.013	12.902	-0.357	-0.357	0.000	0.000	0.000	0.000
12	A	121	GLN	0	-0.046	-0.006	10.447	2.127	2.127	0.000	0.000	0.000	0.000
13	A	122	ALA	0	0.019	0.010	14.383	0.784	0.784	0.000	0.000	0.000	0.000
14	A	123	TRP	0	-0.070	-0.030	8.700	0.233	0.233	0.000	0.000	0.000	0.000
15	A	124	ARG	1	0.974	0.988	14.990	15.107	15.107	0.000	0.000	0.000	0.000
16	A	125	LYS	1	0.876	0.930	16.016	15.378	15.378	0.000	0.000	0.000	0.000
17	A	126	TYR	0	-0.069	-0.038	12.553	0.576	0.576	0.000	0.000	0.000	0.000
18	A	127	GLY	0	0.045	0.024	17.062	0.656	0.656	0.000	0.000	0.000	0.000
19	A	128	GLN	0	0.012	0.003	17.061	-1.067	-1.067	0.000	0.000	0.000	0.000
20	A	129	LYS	1	0.913	0.968	16.340	15.070	15.070	0.000	0.000	0.000	0.000
21	A	130	GLU	-1	-0.788	-0.893	17.222	-15.200	-15.200	0.000	0.000	0.000	0.000
22	A	131	ILE	0	-0.064	-0.036	13.760	-0.386	-0.386	0.000	0.000	0.000	0.000
23	A	132	GLN	0	0.074	0.029	17.027	0.289	0.289	0.000	0.000	0.000	0.000
24	A	133	ASN	0	-0.004	-0.013	17.143	-0.324	-0.324	0.000	0.000	0.000	0.000
25	A	134	SER	0	-0.032	0.004	15.548	-0.827	-0.827	0.000	0.000	0.000	0.000
26	A	135	LYS	1	0.942	0.959	17.812	14.734	14.734	0.000	0.000	0.000	0.000
27	A	136	HIS	0	0.027	0.023	17.710	0.725	0.725	0.000	0.000	0.000	0.000
28	A	137	PRO	0	0.010	0.017	17.416	-0.799	-0.799	0.000	0.000	0.000	0.000
29	A	138	LYS	1	0.908	0.966	9.610	23.796	23.796	0.000	0.000	0.000	0.000
30	A	139	ALA	0	-0.009	-0.013	14.477	1.141	1.141	0.000	0.000	0.000	0.000
31	A	140	TYR	0	0.000	-0.001	11.406	-2.236	-2.236	0.000	0.000	0.000	0.000
32	A	141	PHE	0	0.077	0.015	11.746	1.989	1.989	0.000	0.000	0.000	0.000
33	A	142	ARG	1	0.831	0.910	11.549	14.845	14.845	0.000	0.000	0.000	0.000
34	A	143	CYS	-1	-0.695	-0.784	12.947	-18.411	-18.411	0.000	0.000	0.000	0.000
35	A	144	THR	0	-0.040	-0.057	14.361	1.278	1.278	0.000	0.000	0.000	0.000
36	A	145	HIS	1	0.823	0.848	17.348	16.306	16.306	0.000	0.000	0.000	0.000
37	A	146	LYS	1	0.859	0.948	15.429	17.604	17.604	0.000	0.000	0.000	0.000
38	A	147	TYR	0	0.012	-0.018	17.701	-0.333	-0.333	0.000	0.000	0.000	0.000
39	A	148	ASP	-1	-0.795	-0.884	21.066	-13.496	-13.496	0.000	0.000	0.000	0.000
40	A	149	GLN	0	-0.030	-0.015	20.203	0.587	0.587	0.000	0.000	0.000	0.000
41	A	150	LEU	0	-0.039	-0.010	22.693	-0.284	-0.284	0.000	0.000	0.000	0.000
42	A	151	CYS	-1	-0.780	-0.773	24.845	-10.179	-10.179	0.000	0.000	0.000	0.000
43	A	152	THR	0	-0.012	-0.017	27.728	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	153	ALA	0	0.001	0.024	30.440	0.321	0.321	0.000	0.000	0.000	0.000
45	A	154	GLN	0	-0.034	-0.018	32.889	0.064	0.064	0.000	0.000	0.000	0.000
46	A	155	ARG	1	0.935	0.965	35.469	7.993	7.993	0.000	0.000	0.000	0.000
47	A	156	GLN	0	0.003	0.013	38.599	0.086	0.086	0.000	0.000	0.000	0.000
48	A	157	VAL	0	-0.017	-0.030	41.158	0.068	0.068	0.000	0.000	0.000	0.000
49	A	158	GLN	0	0.007	0.022	43.935	-0.131	-0.131	0.000	0.000	0.000	0.000
50	A	159	ARG	1	0.856	0.920	47.276	6.111	6.111	0.000	0.000	0.000	0.000
51	A	160	CYS	0	-0.053	-0.022	50.587	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	161	ASP	-1	-0.898	-0.945	53.388	-5.775	-5.775	0.000	0.000	0.000	0.000
53	A	162	ASP	-1	-0.969	-0.986	55.996	-5.545	-5.545	0.000	0.000	0.000	0.000
54	A	163	ASP	-1	-0.794	-0.884	56.700	-5.442	-5.442	0.000	0.000	0.000	0.000
55	A	164	PRO	0	0.003	0.002	55.266	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	165	ALA	0	-0.019	-0.004	54.567	-0.100	-0.100	0.000	0.000	0.000	0.000
57	A	166	SER	0	-0.037	-0.030	52.936	-0.129	-0.129	0.000	0.000	0.000	0.000
58	A	167	TYR	0	-0.024	-0.021	47.629	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	168	ARG	1	0.995	0.999	47.923	6.128	6.128	0.000	0.000	0.000	0.000
60	A	169	VAL	0	-0.050	-0.025	42.914	-0.131	-0.131	0.000	0.000	0.000	0.000
61	A	170	THR	0	-0.003	-0.002	43.044	0.138	0.138	0.000	0.000	0.000	0.000
62	A	171	TYR	0	-0.002	-0.013	38.700	-0.179	-0.179	0.000	0.000	0.000	0.000
63	A	172	ILE	0	0.009	0.003	37.352	0.156	0.156	0.000	0.000	0.000	0.000
64	A	173	GLY	0	0.027	0.022	35.196	-0.215	-0.215	0.000	0.000	0.000	0.000
65	A	174	GLU	-1	-0.964	-0.983	33.497	-8.747	-8.747	0.000	0.000	0.000	0.000
66	A	175	HIS	0	-0.057	-0.078	31.052	0.017	0.017	0.000	0.000	0.000	0.000
67	A	176	THR	0	-0.068	-0.080	27.767	-0.091	-0.091	0.000	0.000	0.000	0.000
68	A	177	CYS	0	-0.047	-0.048	26.547	-0.290	-0.290	0.000	0.000	0.000	0.000
69	A	178	ARG	0	0.030	0.029	21.963	1.740	1.740	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:110:ASN)