FMO DATABASE

FMODB ID: KK8Y3

Calculation Name: 1U5S-A-Other547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1U5S

Chain ID: A

ChEMBL ID:

UniProt ID: P48059

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	71
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-423374.189377
FMO2-HF: Nuclear repulsion	395178.088214
FMO2-HF: Total energy	-28196.101163
FMO2-MP2: Total energy	-28278.550093

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:GLN)

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

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.
-83.33	-79.073	-0.008	-2.136	-2.112	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.903

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	SER	0	0.075	0.060	3.241	-6.106	-1.958	-0.007	-2.132	-2.009	-0.011
4	A	4	ARG	1	0.901	0.957	4.743	39.368	39.477	-0.001	-0.004	-0.103	0.000
5	A	5	VAL	0	0.031	0.007	7.072	1.666	1.666	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.036	-0.012	9.653	0.488	0.488	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.057	0.016	12.151	2.510	2.510	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.001	0.012	11.404	-0.821	-0.821	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.021	0.004	13.646	1.574	1.574	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.018	-0.001	16.151	-0.779	-0.779	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.043	0.002	18.908	0.383	0.383	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.039	0.000	21.046	0.385	0.385	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.016	-0.024	24.521	0.599	0.599	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.079	-0.027	24.125	-0.452	-0.452	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.024	0.018	22.844	0.618	0.618	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.001	-0.011	23.374	-0.261	-0.261	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.029	0.016	21.558	0.725	0.725	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.023	-0.013	21.884	-0.530	-0.530	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.056	-0.039	22.181	0.737	0.737	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.925	-0.952	19.456	-14.691	-14.691	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.956	-0.961	17.566	-16.849	-16.849	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.877	-0.943	18.321	-14.354	-14.354	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.048	-0.007	14.418	-0.298	-0.298	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.017	-0.010	18.375	1.187	1.187	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.012	-0.019	18.108	-0.739	-0.739	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.783	-0.870	19.337	-15.008	-15.008	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.967	0.958	21.088	11.098	11.098	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.005	-0.016	21.100	0.245	0.245	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.789	-0.907	14.353	-21.659	-21.659	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.042	-0.017	12.881	0.535	0.535	0.000	0.000	0.000	0.000
31	A	31	MET	0	0.002	0.008	12.745	-1.465	-1.465	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.852	-0.944	6.293	-43.416	-43.416	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.012	-0.005	10.215	-0.604	-0.604	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.001	0.018	7.547	-0.983	-0.983	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.949	-0.989	10.008	-23.375	-23.375	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.808	0.899	12.198	24.762	24.762	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.016	0.006	16.020	0.534	0.534	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.880	-0.941	18.853	-12.100	-12.100	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.048	-0.060	19.718	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.847	-0.891	23.606	-10.520	-10.520	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.099	-0.057	24.383	0.213	0.213	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.789	-0.870	24.010	-12.690	-12.690	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.062	-0.035	20.849	-0.353	-0.353	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.026	0.005	16.414	-0.664	-0.664	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.987	1.006	11.090	23.614	23.614	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.068	-0.031	12.454	-1.519	-1.519	0.000	0.000	0.000	0.000
47	A	47	LYS	0	0.020	0.016	5.319	0.809	0.809	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.014	0.009	10.589	1.879	1.879	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.058	0.029	9.870	-1.667	-1.667	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.750	0.852	10.829	16.495	16.495	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.006	0.003	9.366	0.860	0.860	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.071	-0.039	10.441	1.182	1.182	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.045	-0.037	9.595	-1.376	-1.376	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.042	0.027	12.440	1.085	1.085	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.014	-0.022	15.499	-0.970	-0.970	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.003	0.000	17.636	0.592	0.592	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.032	0.011	19.773	-0.174	-0.174	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.816	0.902	20.577	13.150	13.150	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.002	-0.001	21.566	-0.388	-0.388	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.030	-0.015	22.782	0.535	0.535	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.018	-0.013	18.423	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.002	0.012	21.197	0.425	0.425	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.003	-0.006	16.946	-0.846	-0.846	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.034	-0.019	17.504	0.794	0.794	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.077	-0.026	14.648	-0.140	-0.140	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.831	-0.937	16.697	-15.786	-15.786	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.016	0.003	16.755	-0.661	-0.661	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.082	-0.045	17.507	0.244	0.244	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.057	0.041	20.607	0.621	0.621	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.094	-0.052	22.299	0.171	0.171	0.000	0.000	0.000	0.000
71	A	71	HIS	-1	-0.940	-0.963	25.965	-11.126	-11.126	0.000	0.000	0.000	0.000

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