FMO DATABASE

FMODB ID: 8Q18Y

Calculation Name: 6D34-A-Xray547

Preferred Name:

Target Type:

Ligand Name: isopropyl alcohol

Ligand 3-letter code: IPA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6D34

Chain ID: A

ChEMBL ID:

UniProt ID: A0A3B6

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	132
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1129640.411294
FMO2-HF: Nuclear repulsion	1078559.805725
FMO2-HF: Total energy	-51080.605569
FMO2-MP2: Total energy	-51228.970579

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:55:PRO)

Summations of interaction energy for fragment #1(A:55: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.
-109.902	-108.332	-0.011	-0.595	-0.964	0.001

Interaction energy analysis for fragmet #1(A:55:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.900

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	57	SER	0	0.012	-0.031	3.817	-0.953	0.517	-0.010	-0.580	-0.880	0.001
7	A	61	GLU	-1	-0.920	-0.967	4.657	-51.557	-51.457	-0.001	-0.015	-0.084	0.000
4	A	58	PRO	0	0.022	-0.009	6.575	0.649	0.649	0.000	0.000	0.000	0.000
5	A	59	ASN	0	0.012	0.003	8.697	2.067	2.067	0.000	0.000	0.000	0.000
6	A	60	ILE	0	0.024	0.014	7.543	1.384	1.384	0.000	0.000	0.000	0.000
8	A	62	ALA	0	-0.008	0.006	8.512	2.642	2.642	0.000	0.000	0.000	0.000
9	A	63	ILE	0	0.011	0.001	12.115	1.578	1.578	0.000	0.000	0.000	0.000
10	A	64	LEU	0	-0.029	-0.019	7.479	1.670	1.670	0.000	0.000	0.000	0.000
11	A	65	ALA	0	-0.001	0.011	11.519	1.391	1.391	0.000	0.000	0.000	0.000
12	A	66	SER	0	-0.020	-0.024	13.519	1.206	1.206	0.000	0.000	0.000	0.000
13	A	67	TYR	0	-0.031	-0.060	13.478	0.961	0.961	0.000	0.000	0.000	0.000
14	A	68	ALA	0	-0.038	-0.006	13.927	0.958	0.958	0.000	0.000	0.000	0.000
15	A	69	GLY	0	0.053	0.025	15.930	0.978	0.978	0.000	0.000	0.000	0.000
16	A	70	PHE	0	-0.034	-0.026	18.956	0.917	0.917	0.000	0.000	0.000	0.000
17	A	71	ARG	1	0.741	0.834	14.179	19.319	19.319	0.000	0.000	0.000	0.000
18	A	72	ASP	-1	-0.815	-0.875	18.180	-16.128	-16.128	0.000	0.000	0.000	0.000
19	A	73	ARG	1	0.899	0.952	21.338	12.048	12.048	0.000	0.000	0.000	0.000
20	A	74	ASP	-1	-0.813	-0.891	20.853	-13.887	-13.887	0.000	0.000	0.000	0.000
21	A	75	ILE	0	0.001	-0.019	21.835	-0.434	-0.434	0.000	0.000	0.000	0.000
22	A	76	GLU	-1	-0.947	-0.965	20.851	-14.064	-14.064	0.000	0.000	0.000	0.000
23	A	77	GLY	0	0.041	0.007	18.142	-0.535	-0.535	0.000	0.000	0.000	0.000
24	A	78	ILE	0	-0.036	0.004	18.045	-0.713	-0.713	0.000	0.000	0.000	0.000
25	A	79	LEU	0	-0.020	-0.013	19.789	-0.256	-0.256	0.000	0.000	0.000	0.000
26	A	80	SER	0	-0.046	-0.016	16.553	-0.472	-0.472	0.000	0.000	0.000	0.000
27	A	81	GLY	0	0.030	0.013	15.806	-0.459	-0.459	0.000	0.000	0.000	0.000
28	A	82	MET	0	-0.047	-0.003	16.545	0.046	0.046	0.000	0.000	0.000	0.000
29	A	83	HIS	0	-0.004	-0.010	19.215	0.725	0.725	0.000	0.000	0.000	0.000
30	A	84	PRO	0	-0.031	-0.035	22.182	0.260	0.260	0.000	0.000	0.000	0.000
31	A	85	ASP	-1	-0.864	-0.939	25.317	-12.007	-12.007	0.000	0.000	0.000	0.000
32	A	86	VAL	0	-0.033	0.009	22.364	0.113	0.113	0.000	0.000	0.000	0.000
33	A	87	GLU	-1	-0.854	-0.929	25.062	-10.607	-10.607	0.000	0.000	0.000	0.000
34	A	88	TRP	0	0.009	-0.018	22.310	-0.456	-0.456	0.000	0.000	0.000	0.000
35	A	89	VAL	0	-0.011	-0.004	26.480	0.529	0.529	0.000	0.000	0.000	0.000
36	A	90	HIS	0	0.056	0.029	26.035	-0.326	-0.326	0.000	0.000	0.000	0.000
37	A	91	PRO	0	0.030	0.014	29.175	0.386	0.386	0.000	0.000	0.000	0.000
38	A	92	GLU	-1	-0.849	-0.933	32.067	-8.882	-8.882	0.000	0.000	0.000	0.000
39	A	93	GLY	0	-0.006	0.001	35.675	0.225	0.225	0.000	0.000	0.000	0.000
40	A	94	MET	0	-0.026	-0.018	32.022	0.254	0.254	0.000	0.000	0.000	0.000
41	A	95	GLY	0	0.009	0.006	35.439	0.044	0.044	0.000	0.000	0.000	0.000
42	A	96	LYS	1	0.789	0.908	38.163	7.814	7.814	0.000	0.000	0.000	0.000
43	A	97	TYR	0	-0.023	-0.057	36.421	0.125	0.125	0.000	0.000	0.000	0.000
44	A	98	GLY	0	0.020	0.017	37.205	-0.104	-0.104	0.000	0.000	0.000	0.000
45	A	99	LEU	0	-0.036	-0.011	31.561	-0.147	-0.147	0.000	0.000	0.000	0.000
46	A	100	GLY	0	-0.016	-0.003	32.384	-0.282	-0.282	0.000	0.000	0.000	0.000
47	A	101	GLY	0	0.044	0.031	33.765	0.096	0.096	0.000	0.000	0.000	0.000
48	A	102	THR	0	-0.028	-0.017	30.745	-0.421	-0.421	0.000	0.000	0.000	0.000
49	A	103	LYS	1	0.884	0.952	29.699	9.878	9.878	0.000	0.000	0.000	0.000
50	A	104	LEU	0	0.040	0.019	29.430	-0.328	-0.328	0.000	0.000	0.000	0.000
51	A	105	GLY	0	0.069	0.037	27.452	0.267	0.267	0.000	0.000	0.000	0.000
52	A	106	HIS	0	-0.025	-0.032	23.114	0.372	0.372	0.000	0.000	0.000	0.000
53	A	107	ALA	0	-0.048	-0.012	27.515	0.038	0.038	0.000	0.000	0.000	0.000
54	A	108	GLY	0	0.091	0.040	30.896	0.083	0.083	0.000	0.000	0.000	0.000
55	A	109	ILE	0	-0.015	-0.008	23.838	0.058	0.058	0.000	0.000	0.000	0.000
56	A	110	LYS	1	0.915	0.960	27.835	11.041	11.041	0.000	0.000	0.000	0.000
57	A	111	GLU	-1	-0.924	-0.960	29.900	-9.114	-9.114	0.000	0.000	0.000	0.000
58	A	112	PHE	0	-0.011	-0.008	27.794	0.169	0.169	0.000	0.000	0.000	0.000
59	A	113	LEU	0	-0.019	-0.021	25.041	0.065	0.065	0.000	0.000	0.000	0.000
60	A	114	ALA	0	-0.027	-0.010	29.287	0.087	0.087	0.000	0.000	0.000	0.000
61	A	115	HIS	0	0.000	0.000	32.796	0.254	0.254	0.000	0.000	0.000	0.000
62	A	116	VAL	0	0.027	0.022	29.057	0.183	0.183	0.000	0.000	0.000	0.000
63	A	117	PRO	0	-0.015	-0.015	31.538	0.127	0.127	0.000	0.000	0.000	0.000
64	A	118	THR	0	-0.074	-0.038	33.935	0.291	0.291	0.000	0.000	0.000	0.000
65	A	119	VAL	0	-0.039	-0.013	34.424	0.239	0.239	0.000	0.000	0.000	0.000
66	A	120	LEU	0	-0.044	-0.023	30.153	0.021	0.021	0.000	0.000	0.000	0.000
67	A	121	GLY	0	0.015	0.017	33.503	0.031	0.031	0.000	0.000	0.000	0.000
68	A	122	GLY	0	-0.059	-0.039	29.602	-0.156	-0.156	0.000	0.000	0.000	0.000
69	A	123	MET	0	0.009	0.010	24.623	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	124	ARG	1	0.811	0.903	22.540	12.570	12.570	0.000	0.000	0.000	0.000
71	A	125	LEU	0	0.021	0.012	19.081	0.166	0.166	0.000	0.000	0.000	0.000
72	A	126	ALA	0	-0.032	-0.014	17.768	-0.533	-0.533	0.000	0.000	0.000	0.000
73	A	127	PRO	0	0.034	0.015	13.807	0.228	0.228	0.000	0.000	0.000	0.000
74	A	128	ARG	1	0.785	0.897	14.829	17.850	17.850	0.000	0.000	0.000	0.000
75	A	129	GLU	-1	-0.889	-0.942	12.627	-20.114	-20.114	0.000	0.000	0.000	0.000
76	A	130	PHE	0	-0.006	-0.013	9.758	0.531	0.531	0.000	0.000	0.000	0.000
77	A	131	ILE	0	0.006	0.016	11.042	-1.371	-1.371	0.000	0.000	0.000	0.000
78	A	132	GLU	-1	-0.807	-0.883	9.808	-30.070	-30.070	0.000	0.000	0.000	0.000
79	A	133	GLN	0	-0.035	-0.019	12.879	0.177	0.177	0.000	0.000	0.000	0.000
80	A	134	GLY	0	-0.011	0.000	13.961	1.264	1.264	0.000	0.000	0.000	0.000
81	A	135	ASP	-1	-0.854	-0.920	14.249	-20.354	-20.354	0.000	0.000	0.000	0.000
82	A	136	ARG	1	0.824	0.898	16.407	16.316	16.316	0.000	0.000	0.000	0.000
83	A	137	VAL	0	0.035	0.015	12.700	-0.996	-0.996	0.000	0.000	0.000	0.000
84	A	138	VAL	0	-0.029	-0.011	15.201	1.381	1.381	0.000	0.000	0.000	0.000
85	A	139	VAL	0	-0.017	0.000	13.706	-1.240	-1.240	0.000	0.000	0.000	0.000
86	A	140	PHE	0	0.061	0.030	15.815	1.547	1.547	0.000	0.000	0.000	0.000
87	A	141	GLY	0	0.019	-0.009	16.582	-1.345	-1.345	0.000	0.000	0.000	0.000
88	A	142	THR	0	0.022	0.033	18.950	0.507	0.507	0.000	0.000	0.000	0.000
89	A	143	ARG	1	0.795	0.853	21.027	12.048	12.048	0.000	0.000	0.000	0.000
90	A	144	GLU	-1	-0.833	-0.883	23.570	-11.311	-11.311	0.000	0.000	0.000	0.000
91	A	145	VAL	0	-0.020	-0.021	26.210	-0.243	-0.243	0.000	0.000	0.000	0.000
92	A	146	THR	0	0.008	-0.004	29.035	0.115	0.115	0.000	0.000	0.000	0.000
93	A	147	SER	0	0.043	-0.005	32.165	-0.062	-0.062	0.000	0.000	0.000	0.000
94	A	148	LEU	0	-0.010	-0.016	35.559	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	149	ARG	1	0.820	0.905	37.899	7.702	7.702	0.000	0.000	0.000	0.000
96	A	150	GLY	0	-0.014	0.002	35.873	0.112	0.112	0.000	0.000	0.000	0.000
97	A	151	THR	0	-0.040	-0.033	35.625	-0.171	-0.171	0.000	0.000	0.000	0.000
98	A	152	THR	0	-0.015	0.002	30.463	-0.255	-0.255	0.000	0.000	0.000	0.000
99	A	153	ALA	0	0.012	0.015	31.437	0.168	0.168	0.000	0.000	0.000	0.000
100	A	154	THR	0	-0.055	-0.031	25.398	-0.471	-0.471	0.000	0.000	0.000	0.000
101	A	155	LEU	0	0.005	0.007	26.839	0.305	0.305	0.000	0.000	0.000	0.000
102	A	156	ASP	-1	-0.860	-0.939	23.982	-13.023	-13.023	0.000	0.000	0.000	0.000
103	A	157	PHE	0	-0.100	-0.062	17.450	0.370	0.370	0.000	0.000	0.000	0.000
104	A	158	VAL	0	0.036	0.025	20.428	-0.615	-0.615	0.000	0.000	0.000	0.000
105	A	159	HIS	0	-0.023	0.016	18.514	-0.227	-0.227	0.000	0.000	0.000	0.000
106	A	160	SER	0	0.008	0.011	18.581	-1.176	-1.176	0.000	0.000	0.000	0.000
107	A	161	TRP	0	0.062	0.010	16.853	0.703	0.703	0.000	0.000	0.000	0.000
108	A	162	THR	0	-0.049	-0.020	18.653	-0.181	-0.181	0.000	0.000	0.000	0.000
109	A	163	MET	0	-0.035	0.024	13.978	0.579	0.579	0.000	0.000	0.000	0.000
110	A	164	ARG	1	0.871	0.931	17.757	14.389	14.389	0.000	0.000	0.000	0.000
111	A	165	ASP	-1	-0.902	-0.940	16.616	-15.741	-15.741	0.000	0.000	0.000	0.000
112	A	166	GLY	0	-0.005	0.006	13.194	-0.270	-0.270	0.000	0.000	0.000	0.000
113	A	167	LYS	1	0.889	0.946	13.932	16.830	16.830	0.000	0.000	0.000	0.000
114	A	168	ALA	0	0.060	0.010	16.650	0.355	0.355	0.000	0.000	0.000	0.000
115	A	169	THR	0	-0.044	-0.035	18.858	0.599	0.599	0.000	0.000	0.000	0.000
116	A	170	ARG	1	0.825	0.893	21.656	12.792	12.792	0.000	0.000	0.000	0.000
117	A	171	MET	0	-0.056	-0.004	20.236	-0.844	-0.844	0.000	0.000	0.000	0.000
118	A	172	GLU	-1	-0.834	-0.902	22.441	-11.266	-11.266	0.000	0.000	0.000	0.000
119	A	173	ASP	-1	-0.764	-0.850	23.054	-13.715	-13.715	0.000	0.000	0.000	0.000
120	A	174	ILE	0	-0.005	-0.011	23.841	0.641	0.641	0.000	0.000	0.000	0.000
121	A	175	PHE	0	-0.014	-0.024	25.144	-0.363	-0.363	0.000	0.000	0.000	0.000
122	A	176	ASP	-1	-0.810	-0.903	27.668	-9.238	-9.238	0.000	0.000	0.000	0.000
123	A	177	THR	0	-0.032	-0.026	30.980	0.143	0.143	0.000	0.000	0.000	0.000
124	A	178	VAL	0	-0.014	0.004	33.230	0.183	0.183	0.000	0.000	0.000	0.000
125	A	179	ALA	0	0.110	0.055	32.566	0.132	0.132	0.000	0.000	0.000	0.000
126	A	180	PHE	0	0.011	-0.007	28.217	0.000	0.000	0.000	0.000	0.000	0.000
127	A	181	HIS	1	0.790	0.882	33.265	8.883	8.883	0.000	0.000	0.000	0.000
128	A	182	GLU	-1	-0.925	-0.962	36.850	-8.280	-8.280	0.000	0.000	0.000	0.000
129	A	183	LEU	0	-0.035	0.000	32.379	0.130	0.130	0.000	0.000	0.000	0.000
130	A	184	ILE	0	-0.012	-0.004	34.183	0.099	0.099	0.000	0.000	0.000	0.000
131	A	185	GLU	-1	-0.837	-0.889	36.874	-7.560	-7.560	0.000	0.000	0.000	0.000
132	A	186	SER	-1	-0.820	-0.861	37.579	-7.884	-7.884	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:PRO)