FMO DATABASE

FMODB ID: 8GMKY

Calculation Name: 1UL5-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UL5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8S9G8

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	-522117.069555
FMO2-HF: Nuclear repulsion	485917.518555
FMO2-HF: Total energy	-36199.551
FMO2-MP2: Total energy	-36300.669593

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:135:VAL)

Summations of interaction energy for fragment #1(A:135:VAL)

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.
166.54	170.608	0.46	-1.525	-3.002	-0.01

Interaction energy analysis for fragmet #1(A:135:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.915

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	137	ARG	1	1.044	1.018	2.638	42.390	45.665	0.450	-1.322	-2.404	-0.009
4	A	138	CYS	0	-0.112	-0.035	3.898	-2.727	-2.705	0.001	0.004	-0.027	0.000
21	A	155	LYS	1	0.989	1.009	4.586	46.009	46.065	-0.001	-0.005	-0.049	0.000
24	A	158	ARG	1	0.909	0.967	3.178	51.100	51.815	0.010	-0.202	-0.522	-0.001
5	A	139	GLN	0	-0.029	-0.018	5.795	0.791	0.791	0.000	0.000	0.000	0.000
6	A	140	VAL	0	-0.004	-0.001	7.674	1.284	1.284	0.000	0.000	0.000	0.000
7	A	141	PRO	0	0.066	0.025	11.435	0.212	0.212	0.000	0.000	0.000	0.000
8	A	142	ASP	-1	-0.777	-0.874	13.882	-17.696	-17.696	0.000	0.000	0.000	0.000
9	A	143	CYS	0	-0.107	-0.075	13.321	0.523	0.523	0.000	0.000	0.000	0.000
10	A	144	GLU	-1	-0.839	-0.907	9.689	-24.571	-24.571	0.000	0.000	0.000	0.000
11	A	145	ALA	0	-0.026	-0.016	9.694	0.155	0.155	0.000	0.000	0.000	0.000
12	A	146	ASP	-1	-0.841	-0.921	5.966	-38.743	-38.743	0.000	0.000	0.000	0.000
13	A	147	ILE	0	-0.078	-0.030	5.979	1.360	1.360	0.000	0.000	0.000	0.000
14	A	148	SER	0	0.007	-0.028	6.090	-2.508	-2.508	0.000	0.000	0.000	0.000
15	A	149	GLU	-1	-0.949	-0.958	6.961	-22.296	-22.296	0.000	0.000	0.000	0.000
16	A	150	LEU	0	-0.003	-0.006	9.691	2.078	2.078	0.000	0.000	0.000	0.000
17	A	151	LYS	1	0.933	0.953	10.734	19.990	19.990	0.000	0.000	0.000	0.000
18	A	152	GLY	0	0.068	0.031	11.801	1.755	1.755	0.000	0.000	0.000	0.000
19	A	153	TYR	0	0.013	0.000	11.269	-2.371	-2.371	0.000	0.000	0.000	0.000
20	A	154	HIS	0	0.043	0.022	11.140	-1.274	-1.274	0.000	0.000	0.000	0.000
22	A	156	ARG	1	0.855	0.924	6.019	22.922	22.922	0.000	0.000	0.000	0.000
23	A	157	HIS	0	-0.024	-0.010	6.975	-1.825	-1.825	0.000	0.000	0.000	0.000
25	A	159	VAL	0	0.089	0.064	5.803	3.042	3.042	0.000	0.000	0.000	0.000
26	A	160	CYS	0	-0.013	-0.004	9.508	0.285	0.285	0.000	0.000	0.000	0.000
27	A	161	LEU	0	0.079	0.030	11.267	0.889	0.889	0.000	0.000	0.000	0.000
28	A	162	ARG	1	1.001	1.004	14.661	18.133	18.133	0.000	0.000	0.000	0.000
29	A	163	CYS	0	0.037	0.016	13.119	1.032	1.032	0.000	0.000	0.000	0.000
30	A	164	ALA	0	-0.044	-0.023	14.306	0.655	0.655	0.000	0.000	0.000	0.000
31	A	165	THR	0	-0.037	-0.022	16.198	0.917	0.917	0.000	0.000	0.000	0.000
32	A	166	ALA	0	0.028	0.012	18.811	0.778	0.778	0.000	0.000	0.000	0.000
33	A	167	SER	0	-0.066	-0.007	19.657	0.800	0.800	0.000	0.000	0.000	0.000
34	A	168	PHE	0	-0.049	-0.052	19.375	-0.365	-0.365	0.000	0.000	0.000	0.000
35	A	169	VAL	0	-0.018	-0.007	14.715	-0.166	-0.166	0.000	0.000	0.000	0.000
36	A	170	VAL	0	-0.005	-0.003	17.960	0.373	0.373	0.000	0.000	0.000	0.000
37	A	171	LEU	0	-0.024	-0.013	13.038	-0.422	-0.422	0.000	0.000	0.000	0.000
38	A	172	ASP	-1	-0.904	-0.965	16.298	-15.238	-15.238	0.000	0.000	0.000	0.000
39	A	173	GLY	0	0.021	0.023	18.117	0.121	0.121	0.000	0.000	0.000	0.000
40	A	174	GLU	-1	-0.863	-0.935	20.201	-13.863	-13.863	0.000	0.000	0.000	0.000
41	A	175	ASN	0	0.006	0.004	19.591	-0.956	-0.956	0.000	0.000	0.000	0.000
42	A	176	LYS	1	0.829	0.926	16.033	16.825	16.825	0.000	0.000	0.000	0.000
43	A	177	ARG	1	0.950	0.965	18.676	14.955	14.955	0.000	0.000	0.000	0.000
44	A	178	TYR	0	-0.013	-0.005	11.870	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	179	CYS	-1	-0.839	-0.748	16.238	-14.913	-14.913	0.000	0.000	0.000	0.000
46	A	180	GLN	0	0.026	0.001	16.585	-0.420	-0.420	0.000	0.000	0.000	0.000
47	A	181	GLN	0	-0.026	-0.007	18.242	0.387	0.387	0.000	0.000	0.000	0.000
48	A	182	CYS	0	-0.053	-0.025	15.588	0.075	0.075	0.000	0.000	0.000	0.000
49	A	183	GLY	0	0.004	0.025	12.852	-1.254	-1.254	0.000	0.000	0.000	0.000
50	A	184	LYS	1	0.849	0.901	11.442	17.801	17.801	0.000	0.000	0.000	0.000
51	A	185	PHE	0	0.019	0.000	10.976	1.355	1.355	0.000	0.000	0.000	0.000
52	A	186	HIS	0	0.033	-0.028	14.411	-0.494	-0.494	0.000	0.000	0.000	0.000
53	A	187	LEU	0	0.060	0.025	17.874	-0.324	-0.324	0.000	0.000	0.000	0.000
54	A	188	LEU	0	-0.010	0.003	21.030	0.244	0.244	0.000	0.000	0.000	0.000
55	A	189	PRO	0	0.016	0.001	23.224	0.331	0.331	0.000	0.000	0.000	0.000
56	A	190	ASP	-1	-0.867	-0.918	23.830	-11.755	-11.755	0.000	0.000	0.000	0.000
57	A	191	PHE	0	-0.074	-0.049	20.245	-0.479	-0.479	0.000	0.000	0.000	0.000
58	A	192	ASP	-1	-0.847	-0.928	25.948	-9.856	-9.856	0.000	0.000	0.000	0.000
59	A	193	GLU	-1	-0.905	-0.944	28.884	-9.827	-9.827	0.000	0.000	0.000	0.000
60	A	194	GLY	0	-0.020	-0.002	30.032	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	195	LYS	1	0.924	0.954	25.751	11.508	11.508	0.000	0.000	0.000	0.000
62	A	196	ARG	1	0.876	0.930	23.366	11.295	11.295	0.000	0.000	0.000	0.000
63	A	197	SER	0	0.004	-0.104	20.204	-0.765	-0.765	0.000	0.000	0.000	0.000
64	A	198	CYS	0	-0.029	-0.022	20.391	0.494	0.494	0.000	0.000	0.000	0.000
65	A	199	ARG	1	0.954	0.981	22.564	11.146	11.146	0.000	0.000	0.000	0.000
66	A	200	ARG	1	0.971	0.981	23.103	12.978	12.978	0.000	0.000	0.000	0.000
67	A	201	LYS	1	0.863	0.910	23.701	12.400	12.400	0.000	0.000	0.000	0.000
68	A	202	LEU	0	0.032	0.040	25.706	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	203	GLU	-1	-0.822	-0.899	26.627	-9.302	-9.302	0.000	0.000	0.000	0.000
70	A	204	ARG	1	0.932	0.941	29.026	10.476	10.476	0.000	0.000	0.000	0.000
71	A	205	HIS	0	-0.028	-0.007	30.838	0.415	0.415	0.000	0.000	0.000	0.000
72	A	206	ASN	0	0.016	0.009	33.179	0.210	0.210	0.000	0.000	0.000	0.000
73	A	207	ASN	0	0.026	0.020	36.037	0.250	0.250	0.000	0.000	0.000	0.000
74	A	208	ARG	1	0.933	0.972	35.381	8.674	8.674	0.000	0.000	0.000	0.000
75	A	209	ARG	1	0.973	0.977	38.548	7.065	7.065	0.000	0.000	0.000	0.000
76	A	210	LYS	1	0.937	0.973	42.197	7.117	7.117	0.000	0.000	0.000	0.000
77	A	211	ARG	1	0.996	0.991	44.543	6.603	6.603	0.000	0.000	0.000	0.000
78	A	212	LYS	1	0.962	0.960	47.906	6.389	6.389	0.000	0.000	0.000	0.000
79	A	213	PRO	0	0.005	0.012	50.909	0.038	0.038	0.000	0.000	0.000	0.000
80	A	214	VAL	0	-0.004	0.013	53.878	0.086	0.086	0.000	0.000	0.000	0.000
81	A	215	ASP	-1	-0.953	-1.000	53.682	-5.959	-5.959	0.000	0.000	0.000	0.000
82	A	216	LYS	1	0.982	0.998	55.499	5.321	5.321	0.000	0.000	0.000	0.000
83	A	217	GLY	0	0.010	0.023	57.101	0.016	0.016	0.000	0.000	0.000	0.000
84	A	218	GLY	0	0.003	-0.006	57.930	0.050	0.050	0.000	0.000	0.000	0.000
85	A	219	VAL	0	-0.064	-0.042	60.810	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	220	ALA	-1	-0.888	-0.921	64.235	-4.960	-4.960	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:135:VAL)