FMO DATABASE

FMODB ID: JKNM9

Calculation Name: 3X0F-B-Xray547

Preferred Name:

Target Type:

Ligand Name: isopropyl alcohol

Ligand 3-letter code: IPA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3X0F

Chain ID: B

ChEMBL ID:

UniProt ID: P35762

Base Structure: X-ray

Registration Date: 2025-10-06

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	86
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-574455.238838
FMO2-HF: Nuclear repulsion	539678.768024
FMO2-HF: Total energy	-34776.470814
FMO2-MP2: Total energy	-34875.054903

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:113:PHE)

Summations of interaction energy for fragment #1(B:113:PHE)

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.
-43.446	-41.848	-0.014	-0.68	-0.904	0

Interaction energy analysis for fragmet #1(B:113:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.914

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

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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].
3	B	115	ASN	0	0.007	0.003	3.864	-2.563	-0.965	-0.014	-0.680	-0.904
4	B	116	LYS	1	1.015	0.995	5.552	32.929	32.929	0.000	0.000	0.000
5	B	117	ASP	-1	-0.812	-0.890	9.029	-24.534	-24.534	0.000	0.000	0.000
6	B	118	GLN	0	-0.158	-0.090	8.042	-1.310	-1.310	0.000	0.000	0.000
7	B	119	ILE	0	0.043	0.025	8.752	1.724	1.724	0.000	0.000	0.000
8	B	120	ALA	0	0.085	0.051	11.966	1.384	1.384	0.000	0.000	0.000
9	B	121	LYS	1	0.856	0.919	12.689	23.867	23.867	0.000	0.000	0.000
10	B	122	ASP	-1	-0.828	-0.903	10.716	-26.920	-26.920	0.000	0.000	0.000
11	B	123	VAL	0	-0.014	-0.013	14.313	1.212	1.212	0.000	0.000	0.000
12	B	124	LYS	1	0.816	0.915	17.006	16.434	16.434	0.000	0.000	0.000
13	B	125	GLN	0	0.017	0.010	15.934	0.281	0.281	0.000	0.000	0.000
14	B	126	PHE	0	-0.027	-0.011	17.596	0.807	0.807	0.000	0.000	0.000
15	B	127	TYR	0	-0.006	-0.025	19.408	0.860	0.860	0.000	0.000	0.000
16	B	128	ASP	-1	-0.805	-0.900	22.139	-13.001	-13.001	0.000	0.000	0.000
17	B	129	GLN	0	-0.073	-0.038	18.562	0.656	0.656	0.000	0.000	0.000
18	B	130	ALA	0	0.000	0.006	23.517	0.589	0.589	0.000	0.000	0.000
19	B	131	LEU	0	0.018	-0.003	25.313	0.622	0.622	0.000	0.000	0.000
20	B	132	GLN	0	-0.002	-0.002	27.028	0.503	0.503	0.000	0.000	0.000
21	B	133	GLN	0	-0.025	-0.025	24.472	0.449	0.449	0.000	0.000	0.000
22	B	134	ALA	0	-0.013	-0.005	29.274	0.402	0.402	0.000	0.000	0.000
23	B	135	VAL	0	-0.030	-0.025	31.128	0.388	0.388	0.000	0.000	0.000
24	B	136	MET	0	-0.064	-0.031	32.153	0.370	0.370	0.000	0.000	0.000
25	B	137	ASP	-1	-0.855	-0.922	31.999	-9.457	-9.457	0.000	0.000	0.000
26	B	138	ASP	-1	-0.875	-0.925	34.071	-8.288	-8.288	0.000	0.000	0.000
27	B	139	ASP	-1	-0.876	-0.930	34.380	-8.498	-8.498	0.000	0.000	0.000
28	B	140	ALA	0	-0.024	0.010	29.741	-0.193	-0.193	0.000	0.000	0.000
29	B	141	ASN	0	-0.026	-0.040	30.812	-0.126	-0.126	0.000	0.000	0.000
30	B	142	ASN	0	0.009	0.006	24.619	0.056	0.056	0.000	0.000	0.000
31	B	143	ALA	0	0.021	0.027	26.668	-0.280	-0.280	0.000	0.000	0.000
32	B	144	LYS	1	0.827	0.901	27.705	8.942	8.942	0.000	0.000	0.000
33	B	145	ALA	0	-0.015	0.004	29.002	0.070	0.070	0.000	0.000	0.000
34	B	146	VAL	0	0.013	0.015	23.263	-0.103	-0.103	0.000	0.000	0.000
35	B	147	VAL	0	0.007	0.005	26.188	-0.174	-0.174	0.000	0.000	0.000
36	B	148	LYS	1	0.938	0.978	27.969	9.125	9.125	0.000	0.000	0.000
37	B	149	THR	0	0.004	0.002	25.606	0.087	0.087	0.000	0.000	0.000
38	B	150	PHE	0	-0.009	-0.003	20.533	-0.157	-0.157	0.000	0.000	0.000
39	B	151	HIS	0	0.003	-0.005	26.408	-0.240	-0.240	0.000	0.000	0.000
40	B	152	GLU	-1	-0.953	-0.983	29.905	-9.481	-9.481	0.000	0.000	0.000
41	B	153	THR	0	-0.078	-0.044	25.491	0.129	0.129	0.000	0.000	0.000
42	B	154	LEU	0	-0.023	-0.017	23.829	-0.136	-0.136	0.000	0.000	0.000
43	B	155	ASN	0	-0.058	-0.016	28.251	0.279	0.279	0.000	0.000	0.000
44	B	156	CYS	0	-0.012	-0.006	25.852	-0.126	-0.126	0.000	0.000	0.000
45	B	157	CYS	0	-0.028	-0.011	31.243	-0.209	-0.209	0.000	0.000	0.000
46	B	158	GLY	0	0.107	0.045	30.122	0.257	0.257	0.000	0.000	0.000
47	B	159	SER	0	0.001	0.013	26.174	-0.174	-0.174	0.000	0.000	0.000
48	B	160	ASN	0	0.058	0.040	27.135	0.051	0.051	0.000	0.000	0.000
49	B	161	ALA	0	0.084	0.043	29.959	0.197	0.197	0.000	0.000	0.000
50	B	162	LEU	0	0.023	0.012	33.700	0.188	0.188	0.000	0.000	0.000
51	B	163	THR	0	0.013	-0.004	30.069	0.111	0.111	0.000	0.000	0.000
52	B	164	THR	0	0.029	0.019	32.432	0.037	0.037	0.000	0.000	0.000
53	B	165	LEU	0	-0.028	-0.010	34.405	0.255	0.255	0.000	0.000	0.000
54	B	166	THR	0	-0.051	-0.032	34.884	0.212	0.212	0.000	0.000	0.000
55	B	167	THR	0	-0.012	-0.017	32.480	0.246	0.246	0.000	0.000	0.000
56	B	168	THR	0	-0.008	-0.020	35.837	0.216	0.216	0.000	0.000	0.000
57	B	169	ILE	0	-0.056	-0.010	38.944	0.247	0.247	0.000	0.000	0.000
58	B	170	LEU	0	-0.055	-0.028	37.535	0.173	0.173	0.000	0.000	0.000
59	B	171	ARG	1	0.872	0.920	35.728	8.271	8.271	0.000	0.000	0.000
60	B	172	ASN	0	0.113	0.047	37.099	-0.232	-0.232	0.000	0.000	0.000
61	B	173	SER	0	-0.067	-0.030	38.372	-0.127	-0.127	0.000	0.000	0.000
62	B	174	LEU	0	-0.002	-0.008	32.057	-0.114	-0.114	0.000	0.000	0.000
63	B	176	PRO	0	0.038	0.024	33.537	0.215	0.215	0.000	0.000	0.000
64	B	177	SER	0	-0.052	-0.020	36.301	0.265	0.265	0.000	0.000	0.000
65	B	178	GLY	0	0.037	0.015	39.604	-0.117	-0.117	0.000	0.000	0.000
66	B	179	GLY	0	0.010	-0.001	42.394	0.147	0.147	0.000	0.000	0.000
67	B	180	ASN	0	-0.037	-0.025	44.047	-0.161	-0.161	0.000	0.000	0.000
68	B	181	ILE	0	0.018	0.011	41.542	0.011	0.011	0.000	0.000	0.000
69	B	182	LEU	0	-0.034	-0.011	40.561	-0.131	-0.131	0.000	0.000	0.000
70	B	183	THR	0	0.048	0.028	36.019	-0.247	-0.247	0.000	0.000	0.000
71	B	184	PRO	0	0.001	0.005	35.333	0.206	0.206	0.000	0.000	0.000
72	B	185	LEU	0	-0.017	-0.024	36.402	-0.191	-0.191	0.000	0.000	0.000
73	B	186	LEU	0	-0.048	-0.014	36.989	0.014	0.014	0.000	0.000	0.000
74	B	187	GLN	0	-0.001	-0.004	33.119	-0.405	-0.405	0.000	0.000	0.000
75	B	188	GLN	0	-0.016	0.004	27.595	0.212	0.212	0.000	0.000	0.000
76	B	189	ASP	-1	-0.851	-0.900	26.961	-11.573	-11.573	0.000	0.000	0.000
77	B	191	HIS	0	-0.060	-0.047	22.978	-0.702	-0.702	0.000	0.000	0.000
78	B	192	GLN	0	0.001	-0.020	22.470	-0.509	-0.509	0.000	0.000	0.000
79	B	193	LYS	1	0.880	0.950	23.658	10.729	10.729	0.000	0.000	0.000
80	B	194	ILE	0	-0.032	-0.008	18.798	-0.377	-0.377	0.000	0.000	0.000
81	B	195	ASP	-1	-0.858	-0.933	19.019	-16.472	-16.472	0.000	0.000	0.000
82	B	196	GLU	-1	-0.874	-0.944	19.455	-12.628	-12.628	0.000	0.000	0.000
83	B	197	LEU	0	-0.043	-0.001	19.806	-0.061	-0.061	0.000	0.000	0.000
84	B	198	PHE	0	-0.059	-0.047	14.990	-0.720	-0.720	0.000	0.000	0.000
85	B	199	SER	0	-0.096	-0.043	15.088	-2.081	-2.081	0.000	0.000	0.000
86	B	200	GLY	-1	-0.940	-0.948	16.911	-15.053	-15.053	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:113:PHE)