FMO DATABASE

FMODB ID: 8728Y

Calculation Name: 2X83-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2X83

Chain ID: C

ChEMBL ID:

UniProt ID: B0ZE32

Base Structure: X-ray

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	146
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1307910.195082
FMO2-HF: Nuclear repulsion	1250265.053784
FMO2-HF: Total energy	-57645.141299
FMO2-MP2: Total energy	-57810.164732

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:401:PRO)

Summations of interaction energy for fragment #1(A:401:PRO)

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.
-164.073	-155.989	31.482	-19.137	-20.423	-0.201

Interaction energy analysis for fragmet #1(A:401:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.751 / q_NPA : 0.850

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	403	VAL	0	0.013	0.011	2.811	2.185	4.028	0.100	-0.707	-1.236	-0.001
4	A	404	GLN	0	0.065	0.010	5.326	-0.008	0.014	-0.001	-0.003	-0.017	0.000
12	A	412	HIS	0	0.042	0.011	2.957	-0.385	0.716	0.127	-0.419	-0.809	-0.004
13	A	413	GLN	0	-0.017	-0.001	2.809	8.776	10.380	0.102	-0.504	-1.202	-0.001
14	A	414	ALA	0	0.048	0.018	1.816	-35.820	-37.114	10.098	-5.142	-3.662	-0.060
15	A	415	ILE	0	0.027	0.022	2.208	-8.531	-6.803	2.367	-1.690	-2.405	-0.006
16	A	416	SER	0	0.018	0.017	2.951	12.113	10.954	0.039	1.312	-0.191	0.000
46	A	446	GLY	0	0.008	0.006	3.114	-9.347	-7.819	0.084	-0.706	-0.906	-0.006
47	A	447	ALA	0	-0.047	-0.019	2.295	-20.278	-18.154	4.694	-3.797	-3.021	-0.034
48	A	448	THR	0	-0.010	-0.041	2.979	13.892	15.137	0.092	-0.376	-0.961	-0.003
49	A	449	PRO	0	0.053	0.011	4.755	-0.200	-0.101	-0.001	-0.004	-0.093	0.000
51	A	451	ASP	-1	-0.782	-0.846	1.759	-116.260	-117.151	13.783	-7.089	-5.802	-0.086
52	A	452	LEU	0	0.030	0.010	5.002	5.106	5.174	-0.001	-0.009	-0.057	0.000
118	A	518	MET	0	-0.076	-0.029	4.423	0.784	0.850	-0.001	-0.003	-0.061	0.000
5	A	405	ASN	0	0.004	-0.002	9.172	0.307	0.307	0.000	0.000	0.000	0.000
6	A	406	LEU	0	0.001	0.012	11.513	1.200	1.200	0.000	0.000	0.000	0.000
7	A	407	GLN	0	-0.048	-0.025	14.694	0.358	0.358	0.000	0.000	0.000	0.000
8	A	408	GLY	0	0.011	0.004	14.493	0.553	0.553	0.000	0.000	0.000	0.000
9	A	409	GLN	0	-0.033	-0.008	12.203	0.814	0.814	0.000	0.000	0.000	0.000
10	A	410	MET	0	0.003	0.017	7.226	-0.370	-0.370	0.000	0.000	0.000	0.000
11	A	411	VAL	0	-0.013	-0.011	7.721	2.398	2.398	0.000	0.000	0.000	0.000
17	A	417	PRO	0	0.065	0.034	5.718	1.373	1.373	0.000	0.000	0.000	0.000
18	A	418	ARG	1	0.951	0.963	8.873	23.931	23.931	0.000	0.000	0.000	0.000
19	A	419	THR	0	-0.014	-0.013	5.798	0.048	0.048	0.000	0.000	0.000	0.000
20	A	420	LEU	0	0.025	0.028	7.958	1.044	1.044	0.000	0.000	0.000	0.000
21	A	421	ASN	0	-0.025	-0.013	9.276	2.435	2.435	0.000	0.000	0.000	0.000
22	A	422	ALA	0	0.021	0.010	11.327	1.300	1.300	0.000	0.000	0.000	0.000
23	A	423	TRP	0	0.008	0.001	10.550	1.071	1.071	0.000	0.000	0.000	0.000
24	A	424	VAL	0	0.018	0.005	12.447	1.160	1.160	0.000	0.000	0.000	0.000
25	A	425	LYS	1	0.820	0.899	14.967	15.205	15.205	0.000	0.000	0.000	0.000
26	A	426	VAL	0	-0.003	-0.009	15.397	1.039	1.039	0.000	0.000	0.000	0.000
27	A	427	VAL	0	-0.001	0.002	15.880	0.941	0.941	0.000	0.000	0.000	0.000
28	A	428	GLU	-1	-0.972	-0.991	18.466	-13.863	-13.863	0.000	0.000	0.000	0.000
29	A	429	GLU	-1	-0.894	-0.922	20.777	-11.955	-11.955	0.000	0.000	0.000	0.000
30	A	430	LYS	1	0.811	0.905	20.326	13.603	13.603	0.000	0.000	0.000	0.000
31	A	431	ALA	0	0.024	0.031	22.118	0.335	0.335	0.000	0.000	0.000	0.000
32	A	432	PHE	0	-0.010	-0.015	16.859	-0.874	-0.874	0.000	0.000	0.000	0.000
33	A	433	SER	0	0.058	0.019	21.542	0.279	0.279	0.000	0.000	0.000	0.000
34	A	434	PRO	0	0.048	-0.008	21.617	-0.741	-0.741	0.000	0.000	0.000	0.000
35	A	435	GLU	-1	-0.871	-0.922	20.857	-13.264	-13.264	0.000	0.000	0.000	0.000
36	A	436	VAL	0	-0.004	0.000	17.027	-0.834	-0.834	0.000	0.000	0.000	0.000
37	A	437	ILE	0	0.009	0.018	15.887	-1.371	-1.371	0.000	0.000	0.000	0.000
38	A	438	PRO	0	0.007	0.002	14.961	-1.309	-1.309	0.000	0.000	0.000	0.000
39	A	439	MET	0	-0.004	0.004	13.618	-1.502	-1.502	0.000	0.000	0.000	0.000
40	A	440	PHE	0	0.041	0.016	10.136	-1.999	-1.999	0.000	0.000	0.000	0.000
41	A	441	SER	0	-0.040	-0.012	10.014	-2.491	-2.491	0.000	0.000	0.000	0.000
42	A	442	ALA	0	0.012	0.010	9.093	-2.181	-2.181	0.000	0.000	0.000	0.000
43	A	443	LEU	0	-0.054	-0.026	7.990	-2.074	-2.074	0.000	0.000	0.000	0.000
44	A	444	SER	0	-0.039	-0.040	5.508	-4.283	-4.283	0.000	0.000	0.000	0.000
45	A	445	GLU	-1	-0.928	-0.961	5.422	-30.230	-30.230	0.000	0.000	0.000	0.000
50	A	450	GLN	0	0.036	0.029	6.026	0.002	0.002	0.000	0.000	0.000	0.000
53	A	453	ASN	0	0.013	0.009	7.889	3.626	3.626	0.000	0.000	0.000	0.000
54	A	454	THR	0	-0.053	-0.028	7.363	2.952	2.952	0.000	0.000	0.000	0.000
55	A	455	MET	0	-0.048	-0.020	6.820	0.953	0.953	0.000	0.000	0.000	0.000
56	A	456	LEU	0	0.002	0.005	9.506	2.421	2.421	0.000	0.000	0.000	0.000
57	A	457	ASN	0	-0.019	-0.023	12.604	2.340	2.340	0.000	0.000	0.000	0.000
58	A	458	THR	0	-0.037	-0.025	11.720	0.953	0.953	0.000	0.000	0.000	0.000
59	A	459	VAL	0	-0.032	-0.006	14.243	0.651	0.651	0.000	0.000	0.000	0.000
60	A	460	GLY	0	0.029	0.022	16.486	0.574	0.574	0.000	0.000	0.000	0.000
61	A	461	GLY	0	-0.028	-0.018	19.932	0.319	0.319	0.000	0.000	0.000	0.000
62	A	462	HIS	0	0.070	0.035	20.638	0.011	0.011	0.000	0.000	0.000	0.000
63	A	463	GLN	0	0.063	0.029	22.896	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	464	ALA	0	-0.005	-0.003	23.889	-0.159	-0.159	0.000	0.000	0.000	0.000
65	A	465	ALA	0	0.064	0.039	22.631	0.011	0.011	0.000	0.000	0.000	0.000
66	A	466	MET	0	0.011	0.007	15.971	-0.274	-0.274	0.000	0.000	0.000	0.000
67	A	467	GLN	0	-0.001	0.001	20.496	-0.666	-0.666	0.000	0.000	0.000	0.000
68	A	468	MET	0	0.008	0.013	23.171	0.053	0.053	0.000	0.000	0.000	0.000
69	A	469	LEU	0	0.008	0.021	16.080	0.016	0.016	0.000	0.000	0.000	0.000
70	A	470	LYS	1	0.939	0.971	19.232	14.183	14.183	0.000	0.000	0.000	0.000
71	A	471	GLU	-1	-0.882	-0.937	20.236	-12.585	-12.585	0.000	0.000	0.000	0.000
72	A	472	THR	0	-0.020	-0.014	21.403	0.309	0.309	0.000	0.000	0.000	0.000
73	A	473	ILE	0	-0.016	-0.006	15.833	-0.205	-0.205	0.000	0.000	0.000	0.000
74	A	474	ASN	0	-0.052	-0.042	19.201	-0.811	-0.811	0.000	0.000	0.000	0.000
75	A	475	GLU	-1	-0.899	-0.957	21.833	-11.823	-11.823	0.000	0.000	0.000	0.000
76	A	476	GLU	-1	-0.893	-0.956	19.352	-14.216	-14.216	0.000	0.000	0.000	0.000
77	A	477	ALA	0	-0.033	-0.004	18.909	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	478	ALA	0	-0.004	-0.005	20.344	0.211	0.211	0.000	0.000	0.000	0.000
79	A	479	GLU	-1	-0.764	-0.843	23.455	-10.916	-10.916	0.000	0.000	0.000	0.000
80	A	480	TRP	0	-0.046	-0.033	17.895	0.067	0.067	0.000	0.000	0.000	0.000
81	A	481	ASP	-1	-0.767	-0.886	21.775	-13.845	-13.845	0.000	0.000	0.000	0.000
82	A	482	ARG	1	0.748	0.840	23.777	11.186	11.186	0.000	0.000	0.000	0.000
83	A	483	LEU	0	-0.043	-0.015	24.318	0.491	0.491	0.000	0.000	0.000	0.000
84	A	484	HIS	1	0.773	0.885	21.319	13.795	13.795	0.000	0.000	0.000	0.000
85	A	485	PRO	0	0.038	0.033	24.633	-0.158	-0.158	0.000	0.000	0.000	0.000
86	A	486	VAL	0	0.010	-0.007	24.654	-0.249	-0.249	0.000	0.000	0.000	0.000
87	A	487	HIS	0	-0.041	-0.008	25.913	0.692	0.692	0.000	0.000	0.000	0.000
88	A	488	ALA	0	0.001	0.001	27.439	-0.164	-0.164	0.000	0.000	0.000	0.000
89	A	489	GLY	0	0.017	0.002	29.857	0.122	0.122	0.000	0.000	0.000	0.000
90	A	490	PRO	0	-0.053	-0.021	28.343	-0.287	-0.287	0.000	0.000	0.000	0.000
91	A	491	ILE	0	0.025	0.018	21.908	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	492	ALA	0	0.017	0.018	25.285	0.209	0.209	0.000	0.000	0.000	0.000
93	A	493	PRO	0	0.004	-0.010	23.639	-0.623	-0.623	0.000	0.000	0.000	0.000
94	A	494	GLY	0	-0.002	-0.003	20.612	0.270	0.270	0.000	0.000	0.000	0.000
95	A	495	GLN	0	-0.016	0.000	19.648	-0.427	-0.427	0.000	0.000	0.000	0.000
96	A	496	MET	0	-0.058	-0.024	14.545	-0.801	-0.801	0.000	0.000	0.000	0.000
97	A	497	ARG	1	0.834	0.903	17.081	17.634	17.634	0.000	0.000	0.000	0.000
98	A	498	GLU	-1	-0.840	-0.929	18.475	-14.618	-14.618	0.000	0.000	0.000	0.000
99	A	499	PRO	0	-0.082	-0.022	15.371	0.238	0.238	0.000	0.000	0.000	0.000
100	A	500	ARG	1	0.932	0.950	17.593	13.870	13.870	0.000	0.000	0.000	0.000
101	A	501	GLY	0	0.044	0.008	17.596	-1.085	-1.085	0.000	0.000	0.000	0.000
102	A	502	SER	0	-0.013	-0.029	17.260	-0.677	-0.677	0.000	0.000	0.000	0.000
103	A	503	ASP	-1	-0.789	-0.853	15.425	-18.141	-18.141	0.000	0.000	0.000	0.000
104	A	504	ILE	0	-0.003	0.012	12.802	-2.152	-2.152	0.000	0.000	0.000	0.000
105	A	505	ALA	0	0.029	0.010	12.168	-1.815	-1.815	0.000	0.000	0.000	0.000
106	A	506	GLY	0	-0.016	-0.005	11.578	-0.836	-0.836	0.000	0.000	0.000	0.000
107	A	507	THR	0	-0.067	-0.024	12.376	-0.246	-0.246	0.000	0.000	0.000	0.000
108	A	508	THR	0	-0.026	-0.033	15.916	0.744	0.744	0.000	0.000	0.000	0.000
109	A	509	SER	0	-0.043	-0.018	12.661	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	510	THR	0	-0.025	-0.032	12.720	-1.343	-1.343	0.000	0.000	0.000	0.000
111	A	511	LEU	0	0.001	0.001	5.471	-0.092	-0.092	0.000	0.000	0.000	0.000
112	A	512	GLN	0	0.058	0.012	9.080	-3.599	-3.599	0.000	0.000	0.000	0.000
113	A	513	GLU	-1	-0.769	-0.847	11.466	-18.791	-18.791	0.000	0.000	0.000	0.000
114	A	514	GLN	0	0.014	0.002	7.955	-4.058	-4.058	0.000	0.000	0.000	0.000
115	A	515	ILE	0	0.015	-0.003	6.468	-1.319	-1.319	0.000	0.000	0.000	0.000
116	A	516	GLY	0	0.013	0.020	8.669	0.855	0.855	0.000	0.000	0.000	0.000
117	A	517	TRP	0	-0.007	-0.028	11.534	0.231	0.231	0.000	0.000	0.000	0.000
119	A	519	THR	0	-0.075	-0.050	8.682	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	520	HIS	0	-0.030	-0.001	11.184	1.995	1.995	0.000	0.000	0.000	0.000
121	A	521	ASN	0	-0.020	0.002	14.488	-1.168	-1.168	0.000	0.000	0.000	0.000
122	A	522	PRO	0	-0.009	-0.011	17.192	0.894	0.894	0.000	0.000	0.000	0.000
123	A	523	PRO	0	0.052	0.037	12.059	0.195	0.195	0.000	0.000	0.000	0.000
124	A	524	ILE	0	0.025	0.004	13.307	1.059	1.059	0.000	0.000	0.000	0.000
125	A	525	PRO	0	-0.015	0.000	10.361	-1.685	-1.685	0.000	0.000	0.000	0.000
126	A	526	VAL	0	0.022	-0.012	9.132	-0.387	-0.387	0.000	0.000	0.000	0.000
127	A	527	GLY	0	0.076	0.035	6.889	0.720	0.720	0.000	0.000	0.000	0.000
128	A	528	GLU	-1	-0.835	-0.917	7.699	-30.665	-30.665	0.000	0.000	0.000	0.000
129	A	529	ILE	0	-0.110	-0.045	10.111	2.091	2.091	0.000	0.000	0.000	0.000
130	A	530	TYR	0	0.011	-0.010	10.246	1.619	1.619	0.000	0.000	0.000	0.000
131	A	531	LYS	1	0.863	0.926	7.072	33.763	33.763	0.000	0.000	0.000	0.000
132	A	532	ARG	1	0.956	0.981	11.415	20.921	20.921	0.000	0.000	0.000	0.000
133	A	533	TRP	0	0.038	0.022	14.951	0.529	0.529	0.000	0.000	0.000	0.000
134	A	534	ILE	0	0.014	0.016	11.334	0.941	0.941	0.000	0.000	0.000	0.000
135	A	535	ILE	0	-0.007	0.001	13.764	1.049	1.049	0.000	0.000	0.000	0.000
136	A	536	LEU	0	-0.014	0.006	16.597	1.020	1.020	0.000	0.000	0.000	0.000
137	A	537	GLY	0	0.040	0.003	18.872	0.835	0.835	0.000	0.000	0.000	0.000
138	A	538	LEU	0	-0.024	-0.016	14.828	0.726	0.726	0.000	0.000	0.000	0.000
139	A	539	ASN	0	-0.028	-0.029	19.329	1.196	1.196	0.000	0.000	0.000	0.000
140	A	540	LYS	1	0.812	0.920	22.335	12.828	12.828	0.000	0.000	0.000	0.000
141	A	541	ILE	0	-0.012	-0.014	19.373	0.537	0.537	0.000	0.000	0.000	0.000
142	A	542	VAL	0	0.020	0.005	21.247	0.358	0.358	0.000	0.000	0.000	0.000
143	A	543	ARG	1	0.892	0.959	23.930	11.837	11.837	0.000	0.000	0.000	0.000
144	A	544	MET	0	-0.069	-0.022	26.172	0.319	0.319	0.000	0.000	0.000	0.000
145	A	545	TYR	0	-0.083	-0.065	24.090	0.038	0.038	0.000	0.000	0.000	0.000
146	A	546	SER	-1	-0.930	-0.949	26.807	-10.540	-10.540	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:401:PRO)