FMO DATABASE

FMODB ID: 2MYJR

Calculation Name: 4ZYL-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZYL

Chain ID: B

ChEMBL ID:

UniProt ID: Q6N5G1

Base Structure: X-ray

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	144
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1365029.477053
FMO2-HF: Nuclear repulsion	1308777.785885
FMO2-HF: Total energy	-56251.691168
FMO2-MP2: Total energy	-56418.856299

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:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

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.
-88.612	-87.062	-0.024	-0.586	-0.94	-0.001

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.907

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	8	PRO	0	0.046	0.038	3.831	0.052	1.602	-0.024	-0.586	-0.940	-0.001
4	A	9	THR	0	0.002	-0.013	6.776	0.434	0.434	0.000	0.000	0.000	0.000
5	A	10	VAL	0	-0.017	-0.009	8.842	1.804	1.804	0.000	0.000	0.000	0.000
6	A	11	LEU	0	-0.022	0.007	12.440	0.247	0.247	0.000	0.000	0.000	0.000
7	A	12	VAL	0	-0.007	-0.011	14.872	0.940	0.940	0.000	0.000	0.000	0.000
8	A	13	ALA	0	0.008	0.007	17.657	0.235	0.235	0.000	0.000	0.000	0.000
9	A	14	GLU	0	-0.046	-0.089	21.015	0.663	0.663	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.834	-0.919	22.076	-11.778	-11.778	0.000	0.000	0.000	0.000
11	A	16	HIS	0	0.055	0.039	24.737	-0.280	-0.280	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.826	-0.921	24.282	-12.741	-12.741	0.000	0.000	0.000	0.000
13	A	18	TYR	0	-0.030	-0.011	24.339	-0.441	-0.441	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.814	-0.904	24.482	-12.002	-12.002	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.803	0.908	20.307	12.981	12.981	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.006	0.020	19.991	-0.843	-0.843	0.000	0.000	0.000	0.000
17	A	22	ILE	0	0.003	-0.002	21.230	-0.500	-0.500	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.008	0.000	18.015	-0.322	-0.322	0.000	0.000	0.000	0.000
19	A	24	THR	0	0.001	-0.015	15.810	-1.231	-1.231	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.870	-0.921	17.124	-14.967	-14.967	0.000	0.000	0.000	0.000
21	A	26	VAL	0	-0.033	-0.019	19.487	-0.117	-0.117	0.000	0.000	0.000	0.000
22	A	27	PHE	0	0.024	-0.004	13.213	-0.129	-0.129	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.005	0.013	14.859	-0.779	-0.779	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.850	0.906	15.895	13.309	13.309	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.029	-0.006	16.928	0.466	0.466	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.068	-0.033	14.853	0.120	0.120	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.033	-0.003	11.549	-1.195	-1.195	0.000	0.000	0.000	0.000
28	A	33	SER	0	-0.028	-0.010	6.827	-0.792	-0.792	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.002	-0.018	7.921	-2.558	-2.558	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.844	-0.890	6.448	-31.689	-31.689	0.000	0.000	0.000	0.000
31	A	36	LEU	0	0.008	0.005	8.349	1.814	1.814	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.846	0.918	8.936	28.154	28.154	0.000	0.000	0.000	0.000
33	A	38	PHE	0	0.025	0.007	13.352	1.064	1.064	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.026	-0.011	17.117	0.140	0.140	0.000	0.000	0.000	0.000
35	A	40	SER	0	0.018	-0.006	19.654	0.206	0.206	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.743	-0.879	23.363	-11.634	-11.634	0.000	0.000	0.000	0.000
37	A	42	GLY	0	0.013	0.014	23.683	-0.579	-0.579	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.932	-0.951	24.677	-11.590	-11.590	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.030	0.012	20.971	-1.077	-1.077	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.032	-0.031	19.805	-0.995	-0.995	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.002	-0.005	19.742	-0.619	-0.619	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-0.812	-0.899	20.337	-13.533	-13.533	0.000	0.000	0.000	0.000
43	A	48	TYR	0	-0.002	-0.007	10.720	0.012	0.012	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.014	-0.001	15.755	-1.084	-1.084	0.000	0.000	0.000	0.000
45	A	50	TYR	0	-0.095	-0.090	17.276	-0.382	-0.382	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.002	0.019	16.533	0.304	0.304	0.000	0.000	0.000	0.000
47	A	52	ARG	1	0.893	0.947	17.397	13.635	13.635	0.000	0.000	0.000	0.000
48	A	53	ASN	0	-0.013	-0.037	19.467	-0.306	-0.306	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.891	0.935	19.068	14.694	14.694	0.000	0.000	0.000	0.000
50	A	55	PHE	0	-0.033	-0.015	15.015	-0.735	-0.735	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.014	0.008	15.591	-0.515	-0.515	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.852	-0.914	11.584	-22.208	-22.208	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.774	0.874	10.709	20.268	20.268	0.000	0.000	0.000	0.000
54	A	59	GLY	0	-0.014	-0.008	7.851	-2.046	-2.046	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.927	-0.962	7.144	-27.960	-27.960	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.002	0.003	9.511	-1.175	-1.175	0.000	0.000	0.000	0.000
57	A	62	PRO	0	0.003	0.031	6.004	1.750	1.750	0.000	0.000	0.000	0.000
58	A	63	TYR	0	0.054	0.002	8.654	1.714	1.714	0.000	0.000	0.000	0.000
59	A	64	PRO	0	-0.067	-0.018	9.272	-2.267	-2.267	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.016	0.010	9.158	0.921	0.921	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.027	-0.016	11.154	1.730	1.730	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.005	-0.001	14.272	-0.784	-0.784	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.011	0.001	17.053	0.853	0.853	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.003	-0.010	19.591	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	70	ASP	-1	-0.732	-0.818	22.742	-11.380	-11.380	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.029	-0.022	25.292	0.272	0.272	0.000	0.000	0.000	0.000
67	A	72	ASN	0	-0.045	-0.012	28.486	0.357	0.357	0.000	0.000	0.000	0.000
68	A	73	MET	0	0.011	0.045	23.642	0.178	0.178	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.000	-0.012	28.671	0.072	0.072	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.784	0.889	26.866	11.322	11.322	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.034	0.013	24.929	-0.328	-0.328	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.790	-0.877	28.515	-9.430	-9.430	0.000	0.000	0.000	0.000
73	A	78	GLY	0	0.055	0.011	27.508	-0.218	-0.218	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.878	0.932	28.203	8.790	8.790	0.000	0.000	0.000	0.000
75	A	80	LYS	1	0.873	0.917	30.107	9.350	9.350	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.009	0.011	23.962	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	82	VAL	0	0.037	0.016	24.307	-0.207	-0.207	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.816	0.894	26.293	9.989	9.989	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.016	0.008	25.992	0.194	0.194	0.000	0.000	0.000	0.000
80	A	85	LEU	0	0.014	0.001	21.204	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.761	0.843	21.546	13.052	13.052	0.000	0.000	0.000	0.000
82	A	87	GLN	0	-0.039	-0.013	26.328	0.396	0.396	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.768	-0.819	24.784	-12.043	-12.043	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.855	-0.942	24.610	-11.031	-11.031	0.000	0.000	0.000	0.000
85	A	90	THR	0	-0.073	-0.052	21.270	-0.493	-0.493	0.000	0.000	0.000	0.000
86	A	91	VAL	0	0.002	-0.001	18.863	-0.804	-0.804	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.843	0.933	20.506	10.973	10.973	0.000	0.000	0.000	0.000
88	A	93	HIS	0	-0.014	-0.009	15.917	1.262	1.262	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.008	0.017	15.334	-0.454	-0.454	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.019	0.017	16.683	1.020	1.020	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.000	-0.005	17.710	-0.680	-0.680	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.031	-0.013	19.682	0.791	0.791	0.000	0.000	0.000	0.000
93	A	98	ALA	0	-0.006	0.005	22.258	-0.193	-0.193	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.008	0.002	21.244	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	100	SER	0	0.015	0.001	25.609	0.318	0.318	0.000	0.000	0.000	0.000
96	A	101	THR	0	0.012	-0.006	29.281	0.059	0.059	0.000	0.000	0.000	0.000
97	A	102	SER	0	-0.066	-0.032	32.071	0.356	0.356	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.842	-0.920	33.570	-9.119	-9.119	0.000	0.000	0.000	0.000
99	A	104	SER	0	-0.033	-0.009	35.718	0.210	0.210	0.000	0.000	0.000	0.000
100	A	105	ALA	0	0.086	0.030	36.397	-0.197	-0.197	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.944	0.989	37.235	7.647	7.647	0.000	0.000	0.000	0.000
102	A	107	HIS	0	0.065	0.038	34.211	-0.131	-0.131	0.000	0.000	0.000	0.000
103	A	108	ILE	0	0.036	0.032	31.979	-0.242	-0.242	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.014	-0.024	32.438	-0.228	-0.228	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.911	-0.941	34.163	-8.763	-8.763	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.017	0.014	29.033	-0.126	-0.126	0.000	0.000	0.000	0.000
107	A	112	TYR	0	0.026	0.013	27.567	-0.377	-0.377	0.000	0.000	0.000	0.000
108	A	113	SER	0	-0.056	-0.017	30.636	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	114	ILE	0	-0.054	-0.029	28.783	0.043	0.043	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.037	0.028	28.076	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	116	PHE	0	-0.005	-0.005	24.180	-0.420	-0.420	0.000	0.000	0.000	0.000
112	A	117	ASN	0	0.011	0.015	21.731	0.099	0.099	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.030	0.008	23.543	0.180	0.180	0.000	0.000	0.000	0.000
114	A	119	TYR	0	-0.023	-0.035	25.266	-0.181	-0.181	0.000	0.000	0.000	0.000
115	A	120	LEU	0	-0.010	-0.005	23.071	0.160	0.160	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.000	0.000	26.920	0.009	0.009	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.790	0.862	26.062	11.369	11.369	0.000	0.000	0.000	0.000
118	A	123	PRO	0	-0.006	-0.002	26.461	0.392	0.392	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.033	0.020	29.284	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.036	-0.020	29.564	-0.114	-0.114	0.000	0.000	0.000	0.000
121	A	126	ILE	0	0.054	0.011	23.679	-0.216	-0.216	0.000	0.000	0.000	0.000
122	A	127	ALA	0	-0.016	0.004	24.715	-0.550	-0.550	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.827	-0.915	25.848	-10.794	-10.794	0.000	0.000	0.000	0.000
124	A	129	TYR	0	-0.014	-0.015	22.771	-0.282	-0.282	0.000	0.000	0.000	0.000
125	A	130	VAL	0	0.006	0.008	20.852	-0.648	-0.648	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.884	-0.949	21.649	-13.826	-13.826	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.020	-0.005	23.562	-0.247	-0.247	0.000	0.000	0.000	0.000
128	A	133	ILE	0	-0.010	-0.008	17.897	-0.287	-0.287	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.907	0.959	18.484	14.785	14.785	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.034	-0.005	19.782	-0.494	-0.494	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.011	-0.003	18.074	-0.221	-0.221	0.000	0.000	0.000	0.000
132	A	137	TRP	0	0.059	0.008	10.464	-0.156	-0.156	0.000	0.000	0.000	0.000
133	A	138	HIS	0	0.048	0.030	16.591	-1.347	-1.347	0.000	0.000	0.000	0.000
134	A	139	PHE	0	0.003	0.005	18.802	0.078	0.078	0.000	0.000	0.000	0.000
135	A	140	TRP	0	0.004	-0.028	16.540	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	141	MET	0	-0.045	-0.005	11.381	-1.554	-1.554	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.057	-0.031	14.071	-1.930	-1.930	0.000	0.000	0.000	0.000
138	A	143	THR	0	-0.076	-0.031	16.577	0.906	0.906	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.042	-0.014	18.450	0.665	0.665	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.021	-0.011	15.966	-0.909	-0.909	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.005	-0.006	12.017	0.911	0.911	0.000	0.000	0.000	0.000
142	A	147	PRO	0	-0.043	-0.011	14.481	-0.299	-0.299	0.000	0.000	0.000	0.000
143	A	148	THR	0	-0.049	-0.033	11.334	-1.698	-1.698	0.000	0.000	0.000	0.000
144	A	149	THR	-1	-0.913	-0.935	12.728	-18.399	-18.399	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)