FMO DATABASE

FMODB ID: JYGR9

Calculation Name: 5ZOR-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5ZOR

Chain ID: A

ChEMBL ID:

UniProt ID: Q57WF6

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1254260.324848
FMO2-HF: Nuclear repulsion	1194284.068466
FMO2-HF: Total energy	-59976.256382
FMO2-MP2: Total energy	-60144.150884

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.
-216.599	-214.375	0.003	-1.231	-0.996	-0.007

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 : 0.821 / q_NPA : 0.888

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	ALA	0	0.031	0.010	3.244	-11.495	-9.271	0.003	-1.231	-0.996	-0.007
4	A	4	LEU	0	0.053	0.020	5.761	3.781	3.781	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.038	0.016	9.283	1.264	1.264	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.938	-0.963	8.122	-32.814	-32.814	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.948	-0.982	9.705	-26.519	-26.519	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.010	0.005	11.432	1.674	1.674	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.009	-0.010	12.334	1.653	1.653	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.921	0.975	11.129	24.933	24.933	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.940	-0.978	14.685	-16.045	-16.045	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.006	0.006	16.863	1.115	1.115	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.000	-0.002	18.096	0.779	0.779	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.068	-0.034	17.885	0.917	0.917	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.018	0.000	19.920	0.781	0.781	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.026	-0.013	22.544	0.629	0.629	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.917	-0.960	22.473	-12.942	-12.942	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.069	-0.032	23.791	0.474	0.474	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.921	-0.943	25.427	-10.016	-10.016	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.063	-0.027	27.915	0.431	0.431	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.039	-0.020	29.531	0.429	0.429	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.075	-0.044	29.465	-0.319	-0.319	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.041	-0.023	29.115	-0.174	-0.174	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.025	0.017	25.783	0.106	0.106	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.821	-0.907	29.571	-9.893	-9.893	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.017	-0.041	30.754	-0.255	-0.255	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-1.004	-0.983	31.823	-8.867	-8.867	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.809	-0.914	30.156	-9.926	-9.926	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.026	-0.002	24.976	-0.302	-0.302	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.003	-0.005	28.556	-0.225	-0.225	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.067	-0.039	31.106	0.102	0.102	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.033	0.018	26.754	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.008	0.000	25.625	-0.254	-0.254	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.915	0.959	27.664	9.419	9.419	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.052	-0.028	30.568	0.115	0.115	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.001	-0.002	23.639	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.048	-0.012	26.638	-0.166	-0.166	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.051	-0.034	23.032	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.017	-0.002	23.406	-0.183	-0.183	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.926	-0.959	24.054	-10.498	-10.498	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.000	-0.003	23.784	-0.193	-0.193	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.001	0.019	28.132	0.348	0.348	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.865	0.900	30.785	8.904	8.904	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.911	-0.959	31.098	-10.236	-10.236	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.793	-0.905	24.523	-13.189	-13.189	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.034	0.025	28.053	-0.238	-0.238	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.861	-0.920	29.689	-9.226	-9.226	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.796	0.884	27.675	10.977	10.977	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.060	-0.042	24.128	-0.211	-0.211	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.051	0.025	26.625	-0.143	-0.143	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.830	0.910	29.205	10.613	10.613	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.035	-0.036	25.661	0.280	0.280	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.064	0.000	22.465	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.016	-0.011	26.197	0.253	0.253	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.000	0.006	29.343	0.462	0.462	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.040	-0.021	31.083	0.530	0.530	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.051	0.016	34.079	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.085	-0.042	34.896	0.435	0.435	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.037	-0.017	36.198	0.108	0.108	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.037	0.030	32.308	0.072	0.072	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.026	-0.007	26.783	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.927	-0.955	26.702	-11.458	-11.458	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.038	0.011	21.952	-0.444	-0.444	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.049	0.027	21.511	-0.634	-0.634	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.821	-0.902	21.309	-13.803	-13.803	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.041	0.014	20.537	-0.336	-0.336	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.918	-0.965	17.367	-17.907	-17.907	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.785	0.877	17.330	12.822	12.822	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.055	-0.020	18.334	-0.597	-0.597	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.012	0.000	16.765	-0.266	-0.266	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.976	0.985	12.715	21.174	21.174	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.003	-0.010	14.715	-0.828	-0.828	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.834	0.927	17.126	14.609	14.609	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.041	-0.023	13.031	-0.286	-0.286	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.001	0.011	12.282	-0.894	-0.894	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.013	0.001	13.359	0.571	0.571	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.854	0.929	14.476	17.665	17.665	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.836	-0.903	10.485	-28.464	-28.464	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.049	-0.042	9.207	1.794	1.794	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.007	-0.020	12.022	1.056	1.056	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.916	-0.965	13.048	-19.554	-19.554	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.895	-0.936	8.920	-33.165	-33.165	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.036	0.019	12.937	1.099	1.099	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.019	-0.005	16.142	1.061	1.061	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.957	0.975	12.356	23.465	23.465	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.002	-0.005	15.262	0.488	0.488	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.023	0.011	17.170	0.747	0.747	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.009	-0.009	20.348	0.188	0.188	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.061	-0.022	17.883	0.373	0.373	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.039	-0.021	18.758	0.451	0.451	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.920	-0.973	22.808	-11.618	-11.618	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.017	0.006	25.278	-0.111	-0.111	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.892	-0.959	26.561	-9.820	-9.820	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.883	0.952	27.811	10.066	10.066	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.873	0.934	28.257	11.405	11.405	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.056	0.038	29.367	0.272	0.272	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.966	0.991	30.374	8.618	8.618	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.019	-0.018	26.714	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.036	0.020	29.911	0.120	0.120	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.108	0.039	28.546	-0.356	-0.356	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.058	-0.016	28.093	-0.341	-0.341	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.058	0.017	27.411	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.038	0.038	22.159	-0.425	-0.425	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.962	0.980	23.295	10.443	10.443	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.990	-0.997	24.071	-11.552	-11.552	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.016	-0.001	20.129	-0.404	-0.404	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.011	0.007	19.270	-0.729	-0.729	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.938	0.963	19.151	12.624	12.624	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.061	-0.023	20.749	-0.205	-0.205	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.038	-0.018	15.022	-0.276	-0.276	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.038	-0.008	15.648	-1.128	-1.128	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.913	-0.943	13.639	-22.110	-22.110	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.079	-0.058	17.080	1.637	1.637	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.029	0.024	18.909	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.005	0.000	20.100	0.617	0.617	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.898	-0.964	23.233	-11.798	-11.798	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.795	-0.890	26.132	-10.947	-10.947	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.001	-0.005	20.775	0.072	0.072	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.045	-0.013	23.423	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.030	-0.026	25.396	0.424	0.424	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.829	-0.898	26.506	-10.564	-10.564	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.058	-0.015	21.319	-0.205	-0.205	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.069	-0.044	25.908	0.085	0.085	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.015	0.001	28.686	0.218	0.218	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.897	-0.945	27.718	-10.628	-10.628	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.061	-0.038	27.085	0.145	0.145	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.916	-0.953	29.171	-9.002	-9.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.939	-0.955	32.669	-8.748	-8.748	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.907	-0.944	31.667	-9.792	-9.792	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.093	-0.055	34.151	0.223	0.223	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.916	-0.946	36.881	-7.822	-7.822	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.070	-0.032	35.532	0.104	0.104	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-1.043	-1.032	33.428	-8.957	-8.957	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.013	-0.014	26.969	-0.134	-0.134	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.020	-0.012	28.643	-0.424	-0.424	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.037	-0.039	19.842	-0.346	-0.346	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-1.012	-0.998	24.272	-11.347	-11.347	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.846	-0.909	26.042	-11.480	-11.480	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.099	0.035	20.545	-0.584	-0.584	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.809	0.914	18.560	15.504	15.504	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.004	-0.004	22.550	-0.410	-0.410	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.083	0.045	25.071	-0.183	-0.183	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.037	-0.018	16.551	-0.318	-0.318	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.083	-0.051	21.398	-0.595	-0.595	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.008	-0.006	22.342	0.213	0.213	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.008	-0.019	22.321	0.168	0.168	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.888	0.949	14.246	18.825	18.825	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.039	-0.006	21.483	-0.262	-0.262	0.000	0.000	0.000	0.000
149	A	149	LYS	0	-0.010	0.019	24.412	-0.288	-0.288	0.000	0.000	0.000	0.000

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