FMO DATABASE

FMODB ID: 2M94R

Calculation Name: 3R2H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 3-cyclohexyl-1-propylsulfonic acid

Ligand 3-letter code: CXS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3R2H

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWF9

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	154
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1564398.678308
FMO2-HF: Nuclear repulsion	1500846.843167
FMO2-HF: Total energy	-63551.835141
FMO2-MP2: Total energy	-63735.60192

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.
-233.587	-227.859	20.133	-13.454	-12.408	-0.17

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 : 0.715 / q_NPA : 0.840

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	GLY	0	0.039	0.027	3.046	0.403	2.984	0.144	-1.275	-1.451	-0.008
4	A	4	HIS	0	0.000	-0.008	4.474	3.004	3.101	-0.001	-0.011	-0.085	0.000
61	A	61	ARG	1	0.853	0.914	3.203	32.568	32.898	0.014	-0.078	-0.265	0.000
64	A	64	LEU	0	-0.049	-0.011	3.094	-7.608	-6.675	0.090	-0.273	-0.750	-0.001
65	A	65	LEU	0	-0.034	-0.031	2.088	-39.852	-36.404	3.299	-3.168	-3.580	-0.047
66	A	66	GLU	-1	-0.837	-0.919	1.747	-118.699	-120.468	16.588	-8.638	-6.181	-0.114
67	A	67	GLY	0	0.023	0.026	4.866	7.212	7.320	-0.001	-0.011	-0.096	0.000
5	A	5	PRO	0	0.057	0.015	7.544	0.491	0.491	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.782	-0.882	10.586	-18.122	-18.122	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.014	-0.010	7.772	1.214	1.214	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.003	0.014	6.920	0.886	0.886	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.885	-0.947	10.066	-20.484	-20.484	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.081	-0.047	13.130	1.750	1.750	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.011	0.004	8.838	0.996	0.996	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.044	-0.001	12.922	1.326	1.326	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.095	-0.053	15.218	1.204	1.204	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.008	0.005	14.924	0.737	0.737	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.021	0.003	14.757	0.552	0.552	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.054	-0.043	17.719	0.284	0.284	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.063	0.042	20.866	0.758	0.758	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.822	-0.897	18.770	-13.800	-13.800	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.078	-0.033	19.351	0.441	0.441	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.019	0.017	22.990	0.515	0.515	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.020	0.004	24.637	0.540	0.540	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.823	0.881	22.732	13.485	13.485	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.811	-0.882	26.459	-11.652	-11.652	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.022	-0.023	28.996	0.350	0.350	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.044	-0.051	27.210	0.469	0.469	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.013	0.015	30.124	0.341	0.341	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.012	-0.010	32.093	0.324	0.324	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.021	-0.008	34.489	0.454	0.454	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.022	-0.007	33.834	0.274	0.274	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.852	0.896	33.252	9.603	9.603	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.017	0.000	38.456	0.147	0.147	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.017	-0.012	36.763	0.286	0.286	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.893	-0.949	40.427	-7.535	-7.535	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.994	-0.987	42.317	-6.957	-6.957	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.094	-0.052	43.311	0.169	0.169	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.005	0.010	45.559	0.151	0.151	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.034	-0.029	43.281	0.109	0.109	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.037	-0.006	41.994	-0.243	-0.243	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.790	0.870	40.326	6.756	6.756	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.029	-0.012	38.497	-0.224	-0.224	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.020	-0.002	36.731	-0.391	-0.391	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.901	-0.960	36.005	-8.850	-8.850	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.758	0.884	30.589	9.233	9.233	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.009	-0.021	32.190	-0.338	-0.338	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.003	0.007	31.601	-0.336	-0.336	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.023	0.019	27.884	-0.250	-0.250	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.778	-0.889	28.042	-10.994	-10.994	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.047	-0.006	26.870	-0.435	-0.435	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.900	-0.934	26.063	-11.138	-11.138	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.829	-0.916	23.788	-13.246	-13.246	0.000	0.000	0.000	0.000
51	A	51	GLU	0	-0.055	-0.063	22.235	-0.744	-0.744	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.053	-0.039	21.583	-0.796	-0.796	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.068	-0.043	19.763	-0.809	-0.809	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.800	0.881	17.915	12.878	12.878	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.041	0.018	16.739	-1.231	-1.231	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.802	-0.879	15.713	-20.986	-20.986	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.007	-0.003	13.652	-1.925	-1.925	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.003	11.918	-2.406	-2.406	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.002	0.005	11.518	-2.755	-2.755	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.829	0.868	10.160	18.181	18.181	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.026	-0.017	6.854	-6.079	-6.079	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.002	0.004	6.948	-4.207	-4.207	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.016	-0.025	8.374	0.641	0.641	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.006	0.002	10.940	1.174	1.174	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.858	0.938	13.577	19.696	19.696	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.034	0.012	17.081	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.896	0.964	19.327	13.392	13.392	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.021	0.008	22.402	-0.421	-0.421	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.878	-0.923	23.960	-13.411	-13.411	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.952	-0.980	26.154	-10.373	-10.373	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.032	-0.014	29.332	-0.071	-0.071	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.096	-0.053	30.900	0.538	0.538	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.004	0.003	34.481	0.104	0.104	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.006	36.406	0.165	0.165	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.077	-0.076	39.592	0.061	0.061	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.025	-0.024	43.092	0.126	0.126	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.078	0.026	41.861	-0.149	-0.149	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.016	-0.017	41.113	-0.169	-0.169	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.792	-0.852	40.555	-7.496	-7.496	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.016	0.013	37.784	-0.139	-0.139	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.014	0.015	36.272	-0.279	-0.279	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.893	-0.962	35.826	-8.193	-8.193	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.048	-0.014	35.050	-0.227	-0.227	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.761	-0.879	31.889	-9.838	-9.838	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.035	0.001	30.999	-0.364	-0.364	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.911	0.948	31.321	8.818	8.818	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.010	0.014	26.844	-0.254	-0.254	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.718	-0.834	26.474	-11.874	-11.874	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.832	0.891	26.426	8.624	8.624	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.036	-0.008	24.392	0.122	0.122	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.050	0.023	21.693	-0.390	-0.390	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.821	0.897	22.002	10.870	10.870	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.031	-0.025	22.557	-0.299	-0.299	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.002	0.006	20.571	-0.378	-0.378	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.074	0.042	17.192	-0.928	-0.928	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.010	0.004	17.589	-0.615	-0.615	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.931	0.965	18.765	13.547	13.547	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.047	0.015	15.485	-0.494	-0.494	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.000	0.009	13.925	-1.219	-1.219	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.005	0.003	14.283	-0.486	-0.486	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.021	0.001	12.775	-0.251	-0.251	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.055	-0.032	10.143	-1.490	-1.490	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.824	-0.893	10.438	-17.501	-17.501	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.036	-0.014	12.789	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	110	HIS	1	0.749	0.854	9.308	20.807	20.807	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.857	0.939	8.576	16.023	16.023	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.750	-0.817	5.431	-35.194	-35.194	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.013	-0.022	6.833	0.859	0.859	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.003	0.011	5.412	1.058	1.058	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.010	-0.028	6.610	0.469	0.469	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.881	0.927	8.590	17.314	17.314	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.883	-0.937	10.713	-16.085	-16.085	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.019	0.006	9.134	0.786	0.786	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.005	-0.009	12.447	0.956	0.956	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.855	0.922	14.710	16.305	16.305	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.041	-0.012	15.966	0.740	0.740	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.068	0.037	15.939	0.682	0.682	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.066	-0.009	18.714	0.590	0.590	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.017	0.009	20.579	0.554	0.554	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.744	-0.852	21.258	-13.064	-13.064	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.070	-0.050	22.241	0.423	0.423	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.851	-0.910	24.412	-10.838	-10.838	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.969	-0.995	26.128	-10.092	-10.092	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.870	-0.922	26.520	-10.334	-10.334	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.806	0.901	27.806	10.823	10.823	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.001	-0.009	28.779	0.370	0.370	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.030	0.022	30.565	0.528	0.528	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.057	0.028	32.374	0.272	0.272	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.027	0.017	31.948	0.323	0.323	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.852	-0.914	33.577	-8.608	-8.608	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.080	-0.035	35.477	0.345	0.345	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.026	0.013	37.469	0.424	0.424	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.024	0.017	37.819	0.255	0.255	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.013	-0.006	40.608	0.220	0.220	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.003	0.000	41.662	0.239	0.239	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.035	0.025	42.917	0.209	0.209	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.049	-0.027	45.233	0.178	0.178	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.820	0.902	43.451	6.963	6.963	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.062	-0.013	46.909	0.134	0.134	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.054	0.041	49.857	0.133	0.133	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.025	0.001	46.414	-0.117	-0.117	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.887	-0.947	49.131	-6.114	-6.114	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.026	-0.025	51.211	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.001	-0.021	40.977	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.022	0.023	45.577	-0.120	-0.120	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.002	0.001	47.695	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.112	-0.071	45.822	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.001	-0.016	41.613	-0.240	-0.240	0.000	0.000	0.000	0.000
154	A	154	ILE	-1	-0.806	-0.831	44.217	-7.089	-7.089	0.000	0.000	0.000	0.000

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