FMO DATABASE

FMODB ID: VN721

Calculation Name: 6UUJ-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6UUJ

Chain ID: B

ChEMBL ID:

UniProt ID: L7N695

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	167
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1103351.337366
FMO2-HF: Nuclear repulsion	1044338.189043
FMO2-HF: Total energy	-59013.148322
FMO2-MP2: Total energy	-59186.369349

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-84.287	-82.546	-0.003	-0.662	-1.076	-0.002

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.911

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	4	PRO	0	-0.010	0.018	3.304	2.079	3.768	-0.002	-0.657	-1.031	-0.002
4	A	5	ILE	0	0.041	0.013	5.339	4.056	4.108	-0.001	-0.005	-0.045	0.000
5	A	6	TRP	0	0.032	0.000	6.977	0.402	0.402	0.000	0.000	0.000	0.000
6	A	7	MET	0	0.032	0.009	10.795	1.440	1.440	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.019	0.002	11.273	1.544	1.544	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.060	-0.034	11.538	-0.838	-0.838	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.043	0.032	13.522	0.021	0.021	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.020	0.017	15.549	-1.135	-1.135	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.765	-0.878	17.509	-15.655	-15.655	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.021	-0.015	12.579	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.000	-0.001	10.805	-1.736	-1.736	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.012	-0.016	14.058	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.039	-0.010	16.316	0.422	0.422	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.025	-0.018	10.190	0.115	0.115	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.011	0.015	13.256	-0.304	-0.304	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.018	-0.027	14.928	0.746	0.746	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.098	-0.035	17.604	1.623	1.623	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.049	0.019	17.180	-0.973	-0.973	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.047	-0.032	17.294	0.735	0.735	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.058	0.052	19.060	0.806	0.806	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.015	-0.007	19.701	-0.371	-0.371	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.004	0.003	20.719	0.186	0.186	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.001	-0.010	19.589	0.513	0.513	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.011	0.015	16.504	0.131	0.131	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.079	0.038	20.652	0.282	0.282	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.017	0.012	24.294	0.526	0.526	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.010	0.009	21.637	0.348	0.348	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.008	0.009	23.482	0.299	0.299	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.034	-0.032	24.802	0.487	0.487	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.028	0.028	26.519	0.401	0.401	0.000	0.000	0.000	0.000
33	A	34	TRP	0	-0.005	-0.004	21.770	0.492	0.492	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.040	-0.033	27.118	0.414	0.414	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.017	-0.015	29.922	0.291	0.291	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.003	0.007	28.000	0.274	0.274	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.035	-0.033	29.946	0.305	0.305	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.005	0.012	31.745	0.263	0.263	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.891	-0.948	34.653	-8.194	-8.194	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.033	-0.003	29.242	0.299	0.299	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.013	0.005	35.319	0.208	0.208	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.044	-0.015	37.585	0.330	0.330	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.023	-0.019	37.845	0.160	0.160	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.023	-0.013	38.367	0.185	0.185	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.011	0.007	40.383	0.190	0.190	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.907	-0.946	43.349	-7.162	-7.162	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.051	-0.020	40.896	0.157	0.157	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.089	-0.063	44.326	0.138	0.138	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.026	-0.006	45.893	0.157	0.157	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.003	0.009	47.011	0.110	0.110	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.044	-0.027	49.538	0.136	0.136	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.018	0.003	52.977	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.012	0.001	52.732	0.087	0.087	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.032	-0.017	54.347	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.009	0.001	56.977	0.045	0.045	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.026	0.008	60.829	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	58	TRP	0	-0.033	-0.021	63.202	0.037	0.037	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.022	0.013	60.810	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.055	-0.028	57.142	0.080	0.080	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.009	0.000	60.506	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.055	0.043	59.625	0.069	0.069	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.008	-0.016	59.310	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.038	-0.022	59.415	0.039	0.039	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.027	0.005	56.160	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.864	-0.924	54.258	-5.838	-5.838	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.018	-0.006	51.293	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.010	0.021	49.147	-0.190	-0.190	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.037	0.019	48.812	-0.159	-0.159	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.019	0.009	47.745	-0.164	-0.164	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.009	-0.005	45.697	-0.145	-0.145	0.000	0.000	0.000	0.000
71	A	72	HIS	1	0.826	0.898	43.767	6.834	6.834	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.064	0.040	42.963	-0.173	-0.173	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.005	-0.008	40.955	-0.134	-0.134	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.013	-0.002	36.843	-0.142	-0.142	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.031	0.021	37.861	-0.213	-0.213	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.009	0.015	37.376	-0.163	-0.163	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.008	0.002	30.855	-0.104	-0.104	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.026	0.019	33.189	-0.298	-0.298	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.043	-0.038	34.097	-0.153	-0.153	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.036	-0.010	30.309	-0.373	-0.373	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.068	0.039	29.298	-0.286	-0.286	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.032	-0.028	29.551	-0.270	-0.270	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.008	0.018	29.953	-0.178	-0.178	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.887	-0.941	25.499	-12.152	-12.152	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.042	-0.018	25.308	-0.528	-0.528	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.002	-0.004	26.752	-0.186	-0.186	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.004	0.005	24.800	-0.158	-0.158	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.032	0.014	21.929	-0.508	-0.508	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.001	-0.003	22.351	-0.491	-0.491	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.009	-0.005	23.981	-0.211	-0.211	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.017	-0.004	18.128	0.351	0.351	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.060	-0.044	19.185	-1.228	-1.228	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.882	-0.943	20.269	-12.839	-12.839	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.024	-0.009	20.048	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.010	0.006	16.023	-0.427	-0.427	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.003	0.001	17.608	-0.473	-0.473	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.010	0.015	20.082	0.104	0.104	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.014	0.020	16.462	0.107	0.107	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.040	-0.032	15.121	0.240	0.240	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.020	-0.029	17.306	0.280	0.280	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.073	-0.054	20.594	0.300	0.300	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.004	0.002	16.119	0.230	0.230	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.004	-0.012	18.234	0.081	0.081	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.038	-0.018	19.687	0.365	0.365	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.007	0.008	20.183	0.538	0.538	0.000	0.000	0.000	0.000
106	A	107	MET	0	-0.031	0.016	15.156	-0.214	-0.214	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.001	0.018	19.434	0.622	0.622	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.034	0.020	21.267	-0.553	-0.553	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.022	0.001	19.533	0.327	0.327	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.014	-0.004	23.357	0.246	0.246	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.784	-0.886	25.716	-11.908	-11.908	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.021	0.001	20.856	0.262	0.262	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.005	0.002	25.138	0.265	0.265	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.004	0.000	27.257	0.365	0.365	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.004	0.009	27.306	0.307	0.307	0.000	0.000	0.000	0.000
116	A	117	HIS	0	0.038	0.015	23.426	0.537	0.537	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.017	-0.006	29.019	0.326	0.326	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.001	-0.006	32.286	0.368	0.368	0.000	0.000	0.000	0.000
119	A	120	HIS	0	-0.080	-0.052	30.945	0.345	0.345	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.032	-0.027	32.103	0.321	0.321	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.003	-0.001	34.630	0.257	0.257	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.030	-0.018	35.177	0.273	0.273	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.021	-0.012	34.647	0.186	0.186	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.052	0.000	37.862	0.181	0.181	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.046	-0.031	40.638	0.241	0.241	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.014	0.003	40.410	0.136	0.136	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.003	0.007	43.370	0.050	0.050	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.020	-0.006	46.595	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.023	0.027	44.343	0.041	0.041	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.019	0.009	42.522	-0.211	-0.211	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.017	-0.005	42.549	-0.228	-0.228	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.033	-0.014	41.815	0.028	0.028	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.019	0.001	37.907	-0.182	-0.182	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.043	0.030	37.243	-0.272	-0.272	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.010	0.006	34.122	-0.214	-0.214	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.003	-0.010	33.170	-0.282	-0.282	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.007	0.000	32.387	-0.313	-0.313	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.009	0.001	31.186	-0.392	-0.392	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.842	-0.908	28.658	-10.619	-10.619	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.029	-0.019	27.536	-0.507	-0.507	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.825	-0.906	27.506	-11.624	-11.624	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.029	-0.030	21.384	-0.545	-0.545	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.007	-0.010	22.438	-0.747	-0.747	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.727	0.845	22.791	11.436	11.436	0.000	0.000	0.000	0.000
145	A	146	MET	0	-0.016	-0.005	22.247	-0.703	-0.703	0.000	0.000	0.000	0.000
146	A	147	TRP	0	0.000	-0.012	16.714	-0.605	-0.605	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.042	-0.026	18.037	-1.180	-1.180	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.026	0.002	18.967	-0.337	-0.337	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.048	0.012	16.361	-0.570	-0.570	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.036	-0.014	14.148	-1.373	-1.373	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.017	-0.007	14.248	-1.373	-1.373	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.006	0.010	15.833	-0.672	-0.672	0.000	0.000	0.000	0.000
153	A	154	MET	0	0.005	0.005	10.127	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.002	0.002	11.405	-1.879	-1.879	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.032	-0.020	12.460	-0.282	-0.282	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.041	0.026	11.458	0.455	0.455	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.009	0.017	7.007	0.815	0.815	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.023	-0.011	10.519	-0.286	-0.286	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.003	0.000	13.200	0.666	0.666	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.006	-0.017	11.375	1.086	1.086	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.034	-0.017	11.626	-0.222	-0.222	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.041	-0.028	12.165	0.763	0.763	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.009	0.000	15.742	0.860	0.860	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.042	-0.019	10.798	0.203	0.203	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.049	-0.020	14.858	0.208	0.208	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.049	-0.027	16.033	0.987	0.987	0.000	0.000	0.000	0.000
167	A	168	ALA	-1	-0.932	-0.949	18.759	-15.095	-15.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)