FMO DATABASE

FMODB ID: ZG2KN

Calculation Name: 2R2C-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2R2C

Chain ID: B

ChEMBL ID:

UniProt ID: Q9S3Q1

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	109
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-844668.172251
FMO2-HF: Nuclear repulsion	801999.558835
FMO2-HF: Total energy	-42668.613416
FMO2-MP2: Total energy	-42795.029738

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(B:53:ALA)

Summations of interaction energy for fragment #1(B:53:ALA)

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.
-154.408	-149.561	0.73	-2.297	-3.279	-0.015

Interaction energy analysis for fragmet #1(B:53:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.876 / q_NPA : 0.933

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	B	55	ILE	0	-0.020	-0.008	2.928	9.230	11.338	0.023	-1.023	-1.108	-0.002
4	B	56	ASN	0	-0.027	0.004	2.826	-13.561	-11.627	0.218	-0.944	-1.208	-0.011
5	B	57	ILE	0	-0.021	-0.009	5.221	3.871	3.860	-0.001	-0.001	0.014	0.000
26	B	78	LEU	0	-0.057	-0.022	2.701	2.196	2.649	0.490	-0.254	-0.690	-0.002
99	B	170	ASP	-1	-0.844	-0.923	4.010	-51.075	-50.712	0.000	-0.075	-0.287	0.000
6	B	58	PHE	0	-0.023	-0.008	8.530	-0.077	-0.077	0.000	0.000	0.000	0.000
7	B	59	ALA	0	0.031	-0.002	11.545	0.670	0.670	0.000	0.000	0.000	0.000
8	B	60	VAL	0	-0.002	0.009	14.988	-0.076	-0.076	0.000	0.000	0.000	0.000
9	B	61	ALA	0	0.016	0.013	18.517	0.254	0.254	0.000	0.000	0.000	0.000
10	B	62	GLU	-1	-0.832	-0.905	21.375	-11.515	-11.515	0.000	0.000	0.000	0.000
11	B	63	TYR	0	0.023	-0.010	25.078	0.065	0.065	0.000	0.000	0.000	0.000
12	B	64	THR	0	-0.055	-0.043	28.267	0.061	0.061	0.000	0.000	0.000	0.000
13	B	65	ASP	-1	-0.878	-0.945	30.712	-8.106	-8.106	0.000	0.000	0.000	0.000
14	B	66	THR	0	-0.015	-0.008	32.545	-0.243	-0.243	0.000	0.000	0.000	0.000
15	B	67	GLN	0	-0.017	-0.011	32.626	0.084	0.084	0.000	0.000	0.000	0.000
16	B	68	LYS	1	0.877	0.948	30.873	8.660	8.660	0.000	0.000	0.000	0.000
17	B	69	ILE	0	0.041	0.038	24.258	-0.046	-0.046	0.000	0.000	0.000	0.000
18	B	70	LYS	1	0.819	0.907	24.153	11.493	11.493	0.000	0.000	0.000	0.000
19	B	71	VAL	0	0.015	0.001	19.014	-0.255	-0.255	0.000	0.000	0.000	0.000
20	B	72	THR	0	-0.033	-0.009	19.131	0.152	0.152	0.000	0.000	0.000	0.000
21	B	73	VAL	0	0.021	0.000	13.682	-0.581	-0.581	0.000	0.000	0.000	0.000
22	B	74	LYS	1	0.882	0.934	13.638	17.477	17.477	0.000	0.000	0.000	0.000
23	B	75	GLY	0	0.050	0.029	9.808	-1.315	-1.315	0.000	0.000	0.000	0.000
24	B	76	LYS	1	0.921	0.955	8.532	27.594	27.594	0.000	0.000	0.000	0.000
25	B	77	ILE	0	0.017	0.001	7.047	-3.745	-3.745	0.000	0.000	0.000	0.000
27	B	79	GLU	-1	-0.897	-0.958	6.970	-21.148	-21.148	0.000	0.000	0.000	0.000
28	B	80	GLY	0	0.001	-0.001	8.690	-3.152	-3.152	0.000	0.000	0.000	0.000
29	B	81	ASN	0	-0.079	-0.034	5.557	-6.730	-6.730	0.000	0.000	0.000	0.000
30	B	82	THR	0	0.007	0.005	8.722	2.243	2.243	0.000	0.000	0.000	0.000
31	B	83	LEU	0	-0.004	-0.016	7.315	-4.552	-4.552	0.000	0.000	0.000	0.000
32	B	84	PRO	0	0.004	0.017	10.022	2.044	2.044	0.000	0.000	0.000	0.000
33	B	85	LYS	1	0.857	0.930	12.617	14.754	14.754	0.000	0.000	0.000	0.000
34	B	86	SER	0	0.024	-0.006	11.521	-0.914	-0.914	0.000	0.000	0.000	0.000
35	B	87	MET	0	-0.034	0.008	13.788	1.211	1.211	0.000	0.000	0.000	0.000
36	B	88	VAL	0	-0.004	-0.006	13.041	-1.903	-1.903	0.000	0.000	0.000	0.000
37	B	89	GLN	0	-0.061	-0.023	14.414	0.899	0.899	0.000	0.000	0.000	0.000
38	B	90	VAL	0	0.018	0.002	15.383	-0.966	-0.966	0.000	0.000	0.000	0.000
39	B	91	TYR	0	-0.023	-0.018	17.958	0.929	0.929	0.000	0.000	0.000	0.000
40	B	92	LEU	0	-0.005	0.005	19.988	-0.361	-0.361	0.000	0.000	0.000	0.000
41	B	93	LEU	0	-0.027	-0.021	18.977	0.106	0.106	0.000	0.000	0.000	0.000
42	B	94	GLU	-1	-0.792	-0.875	23.291	-9.927	-9.927	0.000	0.000	0.000	0.000
43	B	95	ASP	-2	-1.819	-1.892	25.164	-22.956	-22.956	0.000	0.000	0.000	0.000
44	B	115	HIS	0	0.017	0.000	21.495	-0.273	-0.273	0.000	0.000	0.000	0.000
45	B	116	VAL	0	-0.040	-0.010	23.784	-0.162	-0.162	0.000	0.000	0.000	0.000
46	B	117	LEU	0	-0.026	-0.018	22.033	-0.195	-0.195	0.000	0.000	0.000	0.000
47	B	118	ARG	1	0.778	0.866	24.761	10.639	10.639	0.000	0.000	0.000	0.000
48	B	119	GLY	0	-0.001	0.000	24.936	0.474	0.474	0.000	0.000	0.000	0.000
49	B	120	ALA	0	-0.011	0.003	22.497	-0.590	-0.590	0.000	0.000	0.000	0.000
50	B	121	VAL	0	-0.016	-0.004	21.478	0.372	0.372	0.000	0.000	0.000	0.000
51	B	122	ASN	0	-0.014	-0.019	18.032	0.383	0.383	0.000	0.000	0.000	0.000
52	B	123	GLY	0	0.023	0.015	22.356	-0.087	-0.087	0.000	0.000	0.000	0.000
53	B	124	ILE	0	-0.018	-0.031	22.281	-0.523	-0.523	0.000	0.000	0.000	0.000
54	B	125	TRP	0	0.038	0.025	18.643	-0.315	-0.315	0.000	0.000	0.000	0.000
55	B	126	GLY	0	0.039	0.041	18.521	-1.024	-1.024	0.000	0.000	0.000	0.000
56	B	127	GLU	-1	-0.822	-0.890	18.461	-13.176	-13.176	0.000	0.000	0.000	0.000
57	B	128	GLU	-1	-0.796	-0.888	17.367	-16.376	-16.376	0.000	0.000	0.000	0.000
58	B	129	PHE	0	-0.031	-0.006	10.809	-0.204	-0.204	0.000	0.000	0.000	0.000
59	B	130	VAL	0	-0.007	-0.002	14.928	0.107	0.107	0.000	0.000	0.000	0.000
60	B	131	ASN	0	0.048	0.011	11.484	-1.517	-1.517	0.000	0.000	0.000	0.000
61	B	132	LEU	0	-0.055	-0.035	12.746	1.240	1.240	0.000	0.000	0.000	0.000
62	B	133	LYS	1	0.888	0.977	14.544	15.537	15.537	0.000	0.000	0.000	0.000
63	B	134	ASP	-1	-0.866	-0.916	15.913	-16.653	-16.653	0.000	0.000	0.000	0.000
64	B	135	TYR	0	-0.060	-0.056	15.341	0.406	0.406	0.000	0.000	0.000	0.000
65	B	136	LEU	0	-0.019	-0.009	19.274	-0.240	-0.240	0.000	0.000	0.000	0.000
66	B	137	TYR	0	-0.041	-0.051	18.693	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	138	THR	0	-0.011	-0.014	23.786	0.006	0.006	0.000	0.000	0.000	0.000
68	B	139	TYR	0	0.021	0.008	25.862	-0.179	-0.179	0.000	0.000	0.000	0.000
69	B	140	ALA	0	-0.010	0.003	27.948	0.148	0.148	0.000	0.000	0.000	0.000
70	B	141	VAL	0	-0.013	-0.001	27.859	-0.178	-0.178	0.000	0.000	0.000	0.000
71	B	142	GLU	-1	-0.856	-0.926	30.553	-8.377	-8.377	0.000	0.000	0.000	0.000
72	B	143	PRO	0	0.025	0.033	32.375	-0.324	-0.324	0.000	0.000	0.000	0.000
73	B	144	LEU	0	0.017	0.008	32.286	0.065	0.065	0.000	0.000	0.000	0.000
74	B	145	SER	0	0.001	-0.024	35.413	0.142	0.142	0.000	0.000	0.000	0.000
75	B	146	GLY	0	-0.022	-0.006	39.126	0.040	0.040	0.000	0.000	0.000	0.000
76	B	147	MET	0	-0.048	-0.011	35.997	0.035	0.035	0.000	0.000	0.000	0.000
77	B	148	SER	0	-0.018	-0.015	37.589	0.139	0.139	0.000	0.000	0.000	0.000
78	B	149	PHE	0	0.009	0.012	30.863	-0.179	-0.179	0.000	0.000	0.000	0.000
79	B	150	VAL	0	0.020	0.005	32.003	0.264	0.264	0.000	0.000	0.000	0.000
80	B	151	ALA	0	0.024	0.022	30.650	-0.275	-0.275	0.000	0.000	0.000	0.000
81	B	152	GLU	-1	-0.901	-0.965	28.201	-10.050	-10.050	0.000	0.000	0.000	0.000
82	B	153	ASN	0	-0.044	-0.019	26.819	-0.298	-0.298	0.000	0.000	0.000	0.000
83	B	154	TYR	0	-0.060	-0.042	25.739	-0.323	-0.323	0.000	0.000	0.000	0.000
84	B	155	SER	0	-0.032	-0.012	20.431	-0.395	-0.395	0.000	0.000	0.000	0.000
85	B	156	ILE	0	0.013	-0.001	17.474	0.269	0.269	0.000	0.000	0.000	0.000
86	B	157	VAL	0	0.002	0.010	14.182	-0.683	-0.683	0.000	0.000	0.000	0.000
87	B	158	ALA	0	-0.005	-0.001	13.769	0.886	0.886	0.000	0.000	0.000	0.000
88	B	159	PHE	0	-0.012	0.001	10.628	-1.834	-1.834	0.000	0.000	0.000	0.000
89	B	160	VAL	0	-0.009	-0.008	8.621	1.730	1.730	0.000	0.000	0.000	0.000
90	B	161	TYR	0	-0.034	-0.032	9.260	-2.626	-2.626	0.000	0.000	0.000	0.000
91	B	162	ASP	-1	-0.749	-0.836	11.122	-21.190	-21.190	0.000	0.000	0.000	0.000
92	B	163	VAL	0	-0.032	-0.029	12.618	1.037	1.037	0.000	0.000	0.000	0.000
93	B	164	GLN	0	-0.080	-0.038	15.650	1.116	1.116	0.000	0.000	0.000	0.000
94	B	165	THR	0	-0.011	-0.024	12.142	0.725	0.725	0.000	0.000	0.000	0.000
95	B	166	PHE	0	-0.020	-0.003	14.154	0.289	0.289	0.000	0.000	0.000	0.000
96	B	167	GLU	-1	-0.934	-0.956	7.002	-37.199	-37.199	0.000	0.000	0.000	0.000
97	B	168	VAL	0	-0.001	-0.013	8.858	0.031	0.031	0.000	0.000	0.000	0.000
98	B	169	TYR	0	-0.077	-0.074	5.320	-3.801	-3.801	0.000	0.000	0.000	0.000
100	B	171	VAL	0	-0.027	-0.025	6.128	4.708	4.708	0.000	0.000	0.000	0.000
101	B	172	VAL	0	-0.009	0.012	9.126	-0.722	-0.722	0.000	0.000	0.000	0.000
102	B	173	HIS	0	-0.032	-0.025	11.299	0.579	0.579	0.000	0.000	0.000	0.000
103	B	174	VAL	0	-0.025	-0.012	14.904	-0.167	-0.167	0.000	0.000	0.000	0.000
104	B	175	LYS	1	0.999	0.987	17.558	13.273	13.273	0.000	0.000	0.000	0.000
105	B	176	ILE	0	0.001	0.014	21.025	-0.391	-0.391	0.000	0.000	0.000	0.000
106	B	177	ASN	0	-0.024	-0.017	22.073	0.235	0.235	0.000	0.000	0.000	0.000
107	B	178	PRO	0	0.024	-0.013	25.136	0.158	0.158	0.000	0.000	0.000	0.000
108	B	179	GLN	0	-0.050	-0.014	28.478	-0.131	-0.131	0.000	0.000	0.000	0.000
109	B	180	SER	-1	-0.948	-0.953	29.610	-9.570	-9.570	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:53:ALA)