FMO DATABASE

FMODB ID: 9R8J2

Calculation Name: 1Z3R-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Z3R

Chain ID: A

ChEMBL ID:

UniProt ID: Q80J37

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	98
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-714099.504538
FMO2-HF: Nuclear repulsion	675066.471544
FMO2-HF: Total energy	-39033.032995
FMO2-MP2: Total energy	-39143.201299

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:ILE)

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

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.
-58.866	-65.46	38.71	-17.416	-14.699	-0.187

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.758 / q_NPA : 0.861

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	LYS	1	0.832	0.914	3.606	65.405	66.872	0.006	-0.483	-0.990	0.001
67	A	68	GLU	-1	-0.741	-0.833	1.702	-103.422	-109.252	15.902	-6.280	-3.791	-0.072
68	A	69	ASN	0	0.032	0.016	5.207	-2.338	-2.260	-0.001	-0.003	-0.074	0.000
69	A	70	ASN	0	0.059	0.021	1.802	-29.607	-32.351	12.974	-5.357	-4.873	-0.060
70	A	71	GLY	0	0.044	0.027	1.850	-37.600	-37.587	9.825	-5.163	-4.675	-0.055
71	A	72	GLY	0	0.018	0.015	3.739	1.975	2.305	0.005	-0.120	-0.216	-0.001
72	A	73	GLY	0	-0.038	-0.030	4.495	4.801	4.893	-0.001	-0.010	-0.080	0.000
4	A	4	GLY	0	0.069	0.025	6.372	4.925	4.925	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.038	0.010	8.781	2.056	2.056	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.004	0.002	11.883	1.158	1.158	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.050	-0.006	5.385	3.446	3.446	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.068	0.030	12.035	0.946	0.946	0.000	0.000	0.000	0.000
9	A	9	MET	0	0.007	0.015	13.205	-2.180	-2.180	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.089	-0.030	8.488	3.108	3.108	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.776	-0.878	14.600	-14.319	-14.319	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.858	0.900	17.462	12.861	12.861	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.033	0.016	19.628	0.146	0.146	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.826	0.914	17.120	14.945	14.945	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.033	0.005	12.238	-1.312	-1.312	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.011	0.011	15.800	0.988	0.988	0.000	0.000	0.000	0.000
17	A	17	TRP	0	0.030	-0.009	15.543	-1.795	-1.795	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.793	0.884	9.561	29.108	29.108	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.874	0.921	12.175	22.392	22.392	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.039	0.023	16.705	-0.484	-0.484	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.035	-0.027	18.676	-0.148	-0.148	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.013	0.015	19.671	1.055	1.055	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.734	-0.866	20.269	-13.532	-13.532	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.060	-0.049	18.455	0.063	0.063	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.021	-0.011	20.008	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	26	HIS	1	0.818	0.900	20.381	14.557	14.557	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.753	-0.850	23.231	-11.762	-11.762	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.048	-0.006	18.355	0.248	0.248	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.000	0.001	19.738	0.025	0.025	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.025	-0.012	15.148	-1.118	-1.118	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.004	0.002	14.713	1.009	1.009	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.821	-0.899	10.561	-29.042	-29.042	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.004	0.022	11.214	1.595	1.595	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.008	-0.008	10.972	-3.022	-3.022	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.004	-0.005	11.340	1.575	1.575	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.026	0.012	12.976	-1.254	-1.254	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.008	0.017	14.848	0.927	0.927	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.000	-0.014	13.461	-1.111	-1.111	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.819	0.916	8.501	25.341	25.341	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.004	0.007	6.843	0.904	0.904	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.863	0.902	8.975	18.655	18.655	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.005	-0.005	8.946	1.819	1.819	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.040	-0.004	12.491	0.372	0.372	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.016	-0.016	14.914	0.696	0.696	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.897	0.959	16.854	13.699	13.699	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.010	-0.011	20.293	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.021	0.005	22.669	0.205	0.205	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.071	0.037	26.179	0.121	0.121	0.000	0.000	0.000	0.000
49	A	50	HIS	0	-0.069	-0.056	29.291	0.378	0.378	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.013	-0.003	32.211	0.218	0.218	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.015	-0.002	31.513	0.225	0.225	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.004	-0.006	28.916	-0.384	-0.384	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.909	-0.966	27.627	-10.543	-10.543	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.049	-0.025	27.405	-0.312	-0.312	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.823	-0.921	21.055	-14.739	-14.739	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.033	-0.015	24.415	0.325	0.325	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.026	-0.017	19.552	0.015	0.015	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.010	0.015	19.620	-0.250	-0.250	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.031	-0.031	14.288	-0.441	-0.441	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.000	0.006	15.672	0.370	0.370	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.034	-0.002	10.253	-1.723	-1.723	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.007	-0.021	8.864	0.666	0.666	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.039	0.016	10.095	1.646	1.646	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.061	0.056	9.065	-3.651	-3.651	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.068	-0.057	5.142	2.226	2.226	0.000	0.000	0.000	0.000
66	A	67	MET	0	0.029	0.018	6.339	-2.477	-2.477	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.034	-0.010	7.563	3.276	3.276	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.004	-0.018	9.374	-1.719	-1.719	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.833	-0.889	12.181	-18.121	-18.121	0.000	0.000	0.000	0.000
76	A	77	MET	0	0.008	0.015	14.744	-0.196	-0.196	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.010	-0.005	18.017	0.319	0.319	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.007	0.004	21.329	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.031	0.019	24.619	0.174	0.174	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.018	-0.003	28.455	-0.130	-0.130	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.021	0.024	30.289	0.309	0.309	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.844	-0.903	29.659	-10.757	-10.757	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.018	-0.010	25.656	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.030	-0.008	25.236	-0.207	-0.207	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.009	0.014	19.560	-0.310	-0.310	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.010	-0.020	20.808	0.171	0.171	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.009	-0.012	14.483	-0.924	-0.924	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.020	-0.012	17.576	0.138	0.138	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.799	-0.895	19.163	-12.218	-12.218	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.033	0.014	17.987	0.606	0.606	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.899	0.940	20.903	11.178	11.178	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.020	0.023	21.811	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.030	-0.040	23.705	0.058	0.058	0.000	0.000	0.000	0.000
94	A	95	TRP	0	-0.026	-0.020	23.970	-0.173	-0.173	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.017	0.001	26.110	0.174	0.174	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.023	0.028	24.475	-0.280	-0.280	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.744	0.841	25.947	12.307	12.307	0.000	0.000	0.000	0.000
98	A	99	GLY	-1	-0.885	-0.937	27.284	-10.682	-10.682	0.000	0.000	0.000	0.000

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