FMO DATABASE

FMODB ID: N83JQ

Calculation Name: 2UUI-A-Xray547

Preferred Name: Leukotriene C4 synthase

Target Type: SINGLE PROTEIN

Ligand Name: dodecyl-beta-d-maltoside | palmitic acid | sulfate ion | nickel (ii) ion

Ligand 3-letter code: LMT | PLM | SO4 | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2UUI

Chain ID: A

ChEMBL ID: CHEMBL1743183

UniProt ID: Q16873

Base Structure: X-ray

Registration Date: 2025-10-04

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	155
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1301044.597031
FMO2-HF: Nuclear repulsion	1241860.273556
FMO2-HF: Total energy	-59184.323474
FMO2-MP2: Total energy	-59361.34894

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:-5:MET)

Summations of interaction energy for fragment #1(A:-5: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.
46.072	50.185	3.618	-4.119	-3.612	-0.05

Interaction energy analysis for fragmet #1(A:-5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.909

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	HIS	0	0.010	-0.003	2.159	-31.718	-27.626	3.619	-4.109	-3.602	-0.050
4	A	-2	HIS	0	0.081	0.020	4.764	-2.416	-2.395	-0.001	-0.010	-0.010	0.000
5	A	-1	HIS	0	0.075	0.062	7.629	3.738	3.738	0.000	0.000	0.000	0.000
6	A	0	HIS	0	-0.056	-0.039	6.759	-1.861	-1.861	0.000	0.000	0.000	0.000
7	A	1	HIS	1	0.895	0.917	9.342	26.060	26.060	0.000	0.000	0.000	0.000
8	A	2	LYS	1	0.949	0.974	10.605	26.562	26.562	0.000	0.000	0.000	0.000
9	A	3	ASP	-1	-0.871	-0.947	13.567	-19.297	-19.297	0.000	0.000	0.000	0.000
10	A	4	GLU	-1	-0.839	-0.887	14.903	-18.695	-18.695	0.000	0.000	0.000	0.000
11	A	5	VAL	0	-0.029	-0.008	14.898	0.432	0.432	0.000	0.000	0.000	0.000
12	A	6	ALA	0	0.028	0.024	17.838	0.187	0.187	0.000	0.000	0.000	0.000
13	A	7	LEU	0	-0.017	-0.014	19.096	0.603	0.603	0.000	0.000	0.000	0.000
14	A	8	LEU	0	0.001	0.013	19.483	0.572	0.572	0.000	0.000	0.000	0.000
15	A	9	ALA	0	0.001	0.021	18.045	0.366	0.366	0.000	0.000	0.000	0.000
16	A	10	ALA	0	-0.005	0.005	20.133	0.391	0.391	0.000	0.000	0.000	0.000
17	A	11	VAL	0	-0.004	-0.005	23.107	0.520	0.520	0.000	0.000	0.000	0.000
18	A	12	THR	0	-0.005	-0.020	21.264	0.443	0.443	0.000	0.000	0.000	0.000
19	A	13	LEU	0	-0.003	0.002	21.704	0.341	0.341	0.000	0.000	0.000	0.000
20	A	14	LEU	0	0.012	0.006	23.899	0.440	0.440	0.000	0.000	0.000	0.000
21	A	15	GLY	0	0.034	0.002	26.938	0.449	0.449	0.000	0.000	0.000	0.000
22	A	16	VAL	0	-0.012	-0.011	23.484	0.373	0.373	0.000	0.000	0.000	0.000
23	A	17	LEU	0	-0.003	0.000	26.761	0.369	0.369	0.000	0.000	0.000	0.000
24	A	18	LEU	0	-0.020	0.000	29.035	0.425	0.425	0.000	0.000	0.000	0.000
25	A	19	GLN	0	0.031	0.008	29.560	0.504	0.504	0.000	0.000	0.000	0.000
26	A	20	ALA	0	0.017	0.022	29.471	0.275	0.275	0.000	0.000	0.000	0.000
27	A	21	TYR	0	0.004	0.001	31.513	0.369	0.369	0.000	0.000	0.000	0.000
28	A	22	PHE	0	0.008	-0.015	34.655	0.324	0.324	0.000	0.000	0.000	0.000
29	A	23	SER	0	-0.011	-0.015	33.301	0.270	0.270	0.000	0.000	0.000	0.000
30	A	24	LEU	0	-0.010	-0.005	33.636	0.250	0.250	0.000	0.000	0.000	0.000
31	A	25	GLN	0	-0.010	0.000	37.042	0.266	0.266	0.000	0.000	0.000	0.000
32	A	26	VAL	0	0.004	0.007	39.018	0.245	0.245	0.000	0.000	0.000	0.000
33	A	27	ILE	0	-0.007	-0.002	36.457	0.211	0.211	0.000	0.000	0.000	0.000
34	A	28	SER	0	-0.038	-0.018	40.672	0.233	0.233	0.000	0.000	0.000	0.000
35	A	29	ALA	0	0.038	0.012	43.043	0.195	0.195	0.000	0.000	0.000	0.000
36	A	30	ARG	1	0.794	0.890	41.566	7.498	7.498	0.000	0.000	0.000	0.000
37	A	31	ARG	1	0.951	0.991	40.210	7.686	7.686	0.000	0.000	0.000	0.000
38	A	32	ALA	0	-0.020	-0.007	47.040	0.171	0.171	0.000	0.000	0.000	0.000
39	A	33	PHE	0	-0.005	-0.026	47.865	0.137	0.137	0.000	0.000	0.000	0.000
40	A	34	ARG	1	0.892	0.958	49.863	6.138	6.138	0.000	0.000	0.000	0.000
41	A	35	VAL	0	0.041	0.031	46.881	0.067	0.067	0.000	0.000	0.000	0.000
42	A	36	SER	0	0.022	0.009	46.213	-0.146	-0.146	0.000	0.000	0.000	0.000
43	A	37	PRO	0	-0.033	-0.022	41.851	0.021	0.021	0.000	0.000	0.000	0.000
44	A	38	PRO	0	0.012	0.024	42.787	0.060	0.060	0.000	0.000	0.000	0.000
45	A	39	LEU	0	0.086	0.037	43.808	0.009	0.009	0.000	0.000	0.000	0.000
46	A	40	THR	0	-0.014	-0.021	42.345	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	41	THR	0	0.028	0.031	45.497	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	42	GLY	0	-0.032	-0.037	49.119	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	43	PRO	0	0.018	0.035	50.991	0.068	0.068	0.000	0.000	0.000	0.000
50	A	44	PRO	0	0.076	0.019	51.034	-0.158	-0.158	0.000	0.000	0.000	0.000
51	A	45	GLU	-1	-0.888	-0.957	50.045	-6.126	-6.126	0.000	0.000	0.000	0.000
52	A	46	PHE	0	-0.037	-0.012	43.826	-0.186	-0.186	0.000	0.000	0.000	0.000
53	A	47	GLU	-1	-0.835	-0.913	46.060	-6.605	-6.605	0.000	0.000	0.000	0.000
54	A	48	ARG	1	0.808	0.912	45.909	6.170	6.170	0.000	0.000	0.000	0.000
55	A	49	VAL	0	0.000	0.006	42.332	-0.174	-0.174	0.000	0.000	0.000	0.000
56	A	50	TYR	0	0.006	0.000	40.211	-0.214	-0.214	0.000	0.000	0.000	0.000
57	A	51	ARG	1	0.951	0.977	40.986	7.094	7.094	0.000	0.000	0.000	0.000
58	A	52	ALA	0	-0.017	-0.006	41.227	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	53	GLN	0	0.059	0.029	36.006	-0.359	-0.359	0.000	0.000	0.000	0.000
60	A	54	VAL	0	-0.016	0.008	36.582	-0.242	-0.242	0.000	0.000	0.000	0.000
61	A	55	ASN	0	0.073	0.016	36.865	-0.213	-0.213	0.000	0.000	0.000	0.000
62	A	56	CYS	0	-0.108	-0.031	34.840	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	57	SER	0	-0.009	-0.028	32.459	-0.375	-0.375	0.000	0.000	0.000	0.000
64	A	58	GLU	-1	-0.931	-0.963	32.231	-8.619	-8.619	0.000	0.000	0.000	0.000
65	A	59	TYR	0	0.020	-0.007	33.285	-0.186	-0.186	0.000	0.000	0.000	0.000
66	A	60	PHE	0	-0.022	0.013	26.187	-0.247	-0.247	0.000	0.000	0.000	0.000
67	A	61	PRO	0	0.040	0.008	27.026	-0.371	-0.371	0.000	0.000	0.000	0.000
68	A	62	LEU	0	0.036	0.027	27.229	-0.345	-0.345	0.000	0.000	0.000	0.000
69	A	63	PHE	0	-0.009	0.011	28.143	-0.168	-0.168	0.000	0.000	0.000	0.000
70	A	64	LEU	0	0.008	0.007	23.500	-0.208	-0.208	0.000	0.000	0.000	0.000
71	A	65	ALA	0	0.023	0.010	23.918	-0.467	-0.467	0.000	0.000	0.000	0.000
72	A	66	THR	0	-0.018	-0.030	24.705	-0.186	-0.186	0.000	0.000	0.000	0.000
73	A	67	LEU	0	-0.047	-0.014	24.045	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	68	TRP	0	0.015	-0.013	16.487	-0.508	-0.508	0.000	0.000	0.000	0.000
75	A	69	VAL	0	-0.009	0.009	21.803	-0.371	-0.371	0.000	0.000	0.000	0.000
76	A	70	ALA	0	0.017	0.000	23.648	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	71	GLY	0	-0.027	-0.030	22.929	0.147	0.147	0.000	0.000	0.000	0.000
78	A	72	ILE	0	-0.034	-0.014	17.565	-0.195	-0.195	0.000	0.000	0.000	0.000
79	A	73	PHE	0	-0.017	-0.011	20.763	-0.125	-0.125	0.000	0.000	0.000	0.000
80	A	74	PHE	0	-0.029	0.000	23.806	0.509	0.509	0.000	0.000	0.000	0.000
81	A	75	HIS	0	0.034	0.009	25.311	0.055	0.055	0.000	0.000	0.000	0.000
82	A	76	GLU	-1	-0.741	-0.863	20.855	-14.374	-14.374	0.000	0.000	0.000	0.000
83	A	77	GLY	0	0.019	0.008	23.924	0.193	0.193	0.000	0.000	0.000	0.000
84	A	78	ALA	0	0.008	0.003	26.817	0.334	0.334	0.000	0.000	0.000	0.000
85	A	79	ALA	0	0.035	0.028	25.632	0.351	0.351	0.000	0.000	0.000	0.000
86	A	80	ALA	0	0.037	0.009	25.169	0.212	0.212	0.000	0.000	0.000	0.000
87	A	81	LEU	0	0.010	0.008	27.087	0.278	0.278	0.000	0.000	0.000	0.000
88	A	82	CYS	0	-0.023	-0.023	30.774	0.417	0.417	0.000	0.000	0.000	0.000
89	A	83	GLY	0	0.032	0.005	29.068	0.250	0.250	0.000	0.000	0.000	0.000
90	A	84	LEU	0	-0.014	-0.002	29.407	0.191	0.191	0.000	0.000	0.000	0.000
91	A	85	VAL	0	-0.024	-0.008	31.825	0.313	0.313	0.000	0.000	0.000	0.000
92	A	86	TYR	0	0.006	-0.004	32.012	0.386	0.386	0.000	0.000	0.000	0.000
93	A	87	LEU	0	0.007	0.017	28.763	0.280	0.280	0.000	0.000	0.000	0.000
94	A	88	PHE	0	0.048	0.016	33.472	0.270	0.270	0.000	0.000	0.000	0.000
95	A	89	ALA	0	-0.054	-0.032	36.458	0.284	0.284	0.000	0.000	0.000	0.000
96	A	90	ARG	1	0.879	0.930	35.265	8.846	8.846	0.000	0.000	0.000	0.000
97	A	91	LEU	0	0.011	0.017	36.565	0.146	0.146	0.000	0.000	0.000	0.000
98	A	92	ARG	1	0.932	0.975	38.178	8.020	8.020	0.000	0.000	0.000	0.000
99	A	93	TYR	0	-0.011	0.001	39.895	0.215	0.215	0.000	0.000	0.000	0.000
100	A	94	PHE	0	0.011	0.007	39.181	0.213	0.213	0.000	0.000	0.000	0.000
101	A	95	GLN	0	0.004	-0.008	41.233	0.220	0.220	0.000	0.000	0.000	0.000
102	A	96	GLY	0	-0.002	-0.001	43.788	0.191	0.191	0.000	0.000	0.000	0.000
103	A	97	TYR	0	0.028	-0.006	43.323	0.168	0.168	0.000	0.000	0.000	0.000
104	A	98	ALA	0	0.028	0.017	44.721	0.146	0.146	0.000	0.000	0.000	0.000
105	A	99	ARG	1	0.939	0.985	46.635	6.552	6.552	0.000	0.000	0.000	0.000
106	A	100	SER	0	0.045	0.010	49.335	0.148	0.148	0.000	0.000	0.000	0.000
107	A	101	ALA	0	0.055	0.026	48.981	-0.129	-0.129	0.000	0.000	0.000	0.000
108	A	102	GLN	0	0.009	0.016	49.418	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	103	LEU	0	0.043	0.015	48.943	-0.077	-0.077	0.000	0.000	0.000	0.000
110	A	104	ARG	1	0.885	0.950	44.858	6.655	6.655	0.000	0.000	0.000	0.000
111	A	105	LEU	0	-0.012	0.000	45.013	-0.179	-0.179	0.000	0.000	0.000	0.000
112	A	106	ALA	0	0.050	0.028	45.832	-0.112	-0.112	0.000	0.000	0.000	0.000
113	A	107	PRO	0	-0.035	-0.014	42.129	-0.124	-0.124	0.000	0.000	0.000	0.000
114	A	108	LEU	0	0.040	0.028	40.858	-0.208	-0.208	0.000	0.000	0.000	0.000
115	A	109	TYR	0	0.050	0.011	41.223	-0.166	-0.166	0.000	0.000	0.000	0.000
116	A	110	ALA	0	-0.041	-0.012	40.959	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	111	SER	0	-0.037	-0.021	36.971	-0.220	-0.220	0.000	0.000	0.000	0.000
118	A	112	ALA	0	0.023	0.007	36.919	-0.227	-0.227	0.000	0.000	0.000	0.000
119	A	113	ARG	1	0.966	0.979	38.149	7.267	7.267	0.000	0.000	0.000	0.000
120	A	114	ALA	0	0.003	0.012	34.778	-0.107	-0.107	0.000	0.000	0.000	0.000
121	A	115	LEU	0	0.020	0.012	31.595	-0.247	-0.247	0.000	0.000	0.000	0.000
122	A	116	TRP	0	0.031	0.003	33.633	-0.246	-0.246	0.000	0.000	0.000	0.000
123	A	117	LEU	0	-0.009	0.010	34.031	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	118	LEU	0	0.007	0.001	28.457	-0.183	-0.183	0.000	0.000	0.000	0.000
125	A	119	VAL	0	0.013	-0.002	30.449	-0.287	-0.287	0.000	0.000	0.000	0.000
126	A	120	ALA	0	-0.012	0.001	32.130	-0.102	-0.102	0.000	0.000	0.000	0.000
127	A	121	LEU	0	-0.004	-0.004	29.626	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	122	ALA	0	0.015	0.001	27.565	-0.265	-0.265	0.000	0.000	0.000	0.000
129	A	123	ALA	0	-0.029	-0.007	28.360	-0.221	-0.221	0.000	0.000	0.000	0.000
130	A	124	LEU	0	-0.006	-0.013	30.873	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	125	GLY	0	0.052	0.026	27.261	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	126	LEU	0	-0.026	-0.014	24.411	-0.201	-0.201	0.000	0.000	0.000	0.000
133	A	127	LEU	0	-0.029	-0.011	27.483	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	128	ALA	0	0.006	-0.007	28.972	0.152	0.152	0.000	0.000	0.000	0.000
135	A	129	HIS	0	-0.039	-0.007	23.056	-0.462	-0.462	0.000	0.000	0.000	0.000
136	A	130	PHE	0	-0.004	-0.013	24.578	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	131	LEU	0	0.011	0.015	28.939	0.196	0.196	0.000	0.000	0.000	0.000
138	A	132	PRO	0	0.027	0.008	30.238	0.281	0.281	0.000	0.000	0.000	0.000
139	A	133	ALA	0	-0.009	0.000	28.699	0.171	0.171	0.000	0.000	0.000	0.000
140	A	134	ALA	0	0.019	0.010	30.839	0.191	0.191	0.000	0.000	0.000	0.000
141	A	135	LEU	0	0.022	0.008	33.344	0.273	0.273	0.000	0.000	0.000	0.000
142	A	136	ARG	1	0.976	0.990	29.300	10.395	10.395	0.000	0.000	0.000	0.000
143	A	137	ALA	0	-0.002	0.003	33.069	0.159	0.159	0.000	0.000	0.000	0.000
144	A	138	ALA	0	0.008	0.001	35.086	0.209	0.209	0.000	0.000	0.000	0.000
145	A	139	LEU	0	-0.006	-0.008	38.410	0.238	0.238	0.000	0.000	0.000	0.000
146	A	140	LEU	0	0.013	0.000	34.648	0.159	0.159	0.000	0.000	0.000	0.000
147	A	141	GLY	0	-0.027	-0.009	38.721	0.090	0.090	0.000	0.000	0.000	0.000
148	A	142	ARG	1	0.911	0.949	40.354	7.403	7.403	0.000	0.000	0.000	0.000
149	A	143	LEU	0	0.032	0.022	41.039	0.159	0.159	0.000	0.000	0.000	0.000
150	A	144	ARG	1	0.890	0.937	38.368	8.013	8.013	0.000	0.000	0.000	0.000
151	A	145	THR	0	-0.013	-0.029	45.194	0.020	0.020	0.000	0.000	0.000	0.000
152	A	146	LEU	0	-0.037	0.010	43.537	-0.083	-0.083	0.000	0.000	0.000	0.000
153	A	147	LEU	0	0.018	0.011	47.576	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	148	PRO	0	-0.052	-0.018	49.816	0.110	0.110	0.000	0.000	0.000	0.000
155	A	149	TRP	-1	-0.932	-0.950	50.950	-6.151	-6.151	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:MET)