FMO DATABASE

FMODB ID: MLVLZ

Calculation Name: 1UH6-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UH6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EPV8

Base Structure: SolutionNMR

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	100
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-698483.592057
FMO2-HF: Nuclear repulsion	658375.40523
FMO2-HF: Total energy	-40108.186827
FMO2-MP2: Total energy	-40223.229682

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.
13.772	15.381	-0.02	-0.751	-0.838	0.001

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 : 0.894 / q_NPA : 0.934

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	0.077	0.043	3.868	-1.827	-0.218	-0.020	-0.751	-0.838	0.001
4	A	4	SER	0	-0.031	-0.026	6.909	1.753	1.753	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.009	0.015	10.723	0.619	0.619	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.039	0.028	12.694	-2.251	-2.251	0.000	0.000	0.000	0.000
7	A	7	HIS	0	-0.032	-0.024	15.059	0.656	0.656	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.017	-0.004	18.764	-0.369	-0.369	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.029	0.010	21.671	0.540	0.540	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.051	-0.028	25.101	-0.181	-0.181	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.016	-0.004	28.228	0.100	0.100	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.032	0.029	31.123	0.077	0.077	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.040	-0.044	33.808	0.085	0.085	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.002	0.025	37.520	0.066	0.066	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.012	0.008	40.613	0.074	0.074	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.035	-0.025	43.860	0.041	0.041	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.005	-0.002	47.033	0.101	0.101	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.058	0.034	45.145	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.007	0.013	45.326	0.163	0.163	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.926	0.943	48.181	6.066	6.066	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.026	0.029	45.683	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.068	-0.051	46.610	0.129	0.129	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.885	-0.926	42.644	-6.927	-6.927	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.006	-0.002	40.627	-0.146	-0.146	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.001	-0.003	41.141	0.139	0.139	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.003	0.012	40.855	-0.196	-0.196	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.018	-0.006	42.544	0.254	0.254	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.069	-0.033	43.233	-0.111	-0.111	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.024	0.017	40.384	0.140	0.140	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.910	-0.973	43.369	-7.161	-7.161	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.023	0.013	38.938	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.006	-0.005	42.060	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.016	-0.005	37.855	-0.206	-0.206	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.042	-0.035	39.440	0.341	0.341	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.736	-0.874	37.823	-8.104	-8.104	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.917	0.948	32.550	9.544	9.544	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.022	-0.011	38.295	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.014	0.009	41.257	0.179	0.179	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.869	0.939	43.695	7.421	7.421	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.918	0.953	43.011	7.059	7.059	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.005	0.015	39.588	0.127	0.127	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.903	0.967	41.599	6.583	6.583	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.004	-0.007	38.802	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.962	0.985	41.946	6.862	6.862	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.041	-0.003	38.579	-0.161	-0.161	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.035	-0.005	39.626	0.362	0.362	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.012	-0.008	38.665	-0.134	-0.134	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.944	-0.959	37.300	-8.618	-8.618	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.849	-0.906	35.061	-8.702	-8.702	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.030	-0.002	29.323	0.028	0.028	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.018	0.007	29.672	0.073	0.073	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.044	-0.025	28.572	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.783	-0.867	29.319	-10.139	-10.139	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.053	0.021	32.327	0.149	0.149	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.880	0.949	27.651	11.371	11.371	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.849	0.911	28.645	10.726	10.726	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.035	0.035	32.537	0.128	0.128	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.030	0.010	34.531	0.163	0.163	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.060	-0.010	31.911	0.119	0.119	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.020	-0.008	33.968	0.088	0.088	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.039	-0.018	36.565	0.245	0.245	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.055	-0.036	36.029	0.041	0.041	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.045	0.042	36.107	0.081	0.081	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.059	-0.035	32.027	-0.394	-0.394	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.915	0.935	27.489	10.381	10.381	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.082	0.039	24.068	-0.084	-0.084	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.025	-0.014	23.487	0.026	0.026	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.806	0.892	24.422	11.852	11.852	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.051	0.033	27.418	0.361	0.361	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.037	-0.025	26.957	-0.321	-0.321	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.048	0.031	29.615	0.264	0.264	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.897	0.949	29.559	9.955	9.955	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.960	0.968	33.432	8.172	8.172	0.000	0.000	0.000	0.000
74	A	74	TRP	0	0.022	0.016	36.110	-0.128	-0.128	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.021	0.008	31.230	-0.242	-0.242	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.017	0.008	32.273	-0.322	-0.322	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.034	-0.036	26.387	0.043	0.043	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.012	0.009	29.756	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.922	0.961	20.943	13.680	13.680	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.921	-0.969	23.469	-12.874	-12.874	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.010	-0.007	24.974	0.090	0.090	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.006	0.022	27.036	0.176	0.176	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.033	0.008	30.350	0.051	0.051	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.007	-0.021	33.725	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.013	0.010	36.971	0.211	0.211	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.858	-0.922	33.079	-9.202	-9.202	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.085	-0.062	31.213	-0.112	-0.112	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.948	-0.960	37.160	-7.092	-7.092	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.051	-0.032	36.591	0.090	0.090	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.013	-0.004	41.045	0.022	0.022	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.843	-0.932	44.184	-6.834	-6.834	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.029	0.027	45.339	0.155	0.155	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.048	-0.003	40.203	-0.078	-0.078	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.039	-0.017	42.195	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.012	0.011	36.263	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.831	-0.889	35.937	-8.416	-8.416	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.027	-0.004	33.620	-0.307	-0.307	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.099	-0.093	31.225	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.021	-0.001	30.365	-0.085	-0.085	0.000	0.000	0.000	0.000
100	A	100	GLN	-1	-0.863	-0.906	23.006	-12.142	-12.142	0.000	0.000	0.000	0.000

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