FMO DATABASE

FMODB ID: LQV49

Calculation Name: 1C6V-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C6V

Chain ID: A

ChEMBL ID:

UniProt ID: P05896

Base Structure: X-ray

Registration Date: 2025-09-02

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	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1368139.603609
FMO2-HF: Nuclear repulsion	1308363.451143
FMO2-HF: Total energy	-59776.152466
FMO2-MP2: Total energy	-59946.434178

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:ASN)

Summations of interaction energy for fragment #1(A:55:ASN)

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.
-121.953	-117.663	0.296	-1.639	-2.946	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.919

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	ASP	-1	-0.795	-0.880	3.435	-39.164	-36.463	-0.008	-1.203	-1.489	-0.003
4	A	58	LEU	0	0.054	0.023	5.074	-0.391	-0.323	-0.001	-0.009	-0.058	0.000
6	A	60	THR	0	-0.049	-0.037	2.895	-3.445	-2.769	0.030	-0.268	-0.439	-0.002
8	A	62	GLN	0	-0.017	-0.011	4.873	-7.936	-7.813	-0.001	-0.002	-0.120	0.000
25	A	79	VAL	0	0.002	-0.008	2.648	0.415	0.890	0.278	-0.148	-0.605	-0.002
58	A	112	HIS	1	0.762	0.868	4.213	41.272	41.338	-0.001	-0.004	-0.061	0.000
60	A	114	HIS	0	-0.008	0.003	4.624	-2.232	-2.051	-0.001	-0.005	-0.174	0.000
5	A	59	GLY	0	0.059	0.055	7.596	3.026	3.026	0.000	0.000	0.000	0.000
7	A	61	TRP	0	0.011	0.000	5.815	1.072	1.072	0.000	0.000	0.000	0.000
9	A	63	MET	0	-0.043	-0.005	8.680	2.304	2.304	0.000	0.000	0.000	0.000
10	A	64	ASP	-1	-0.776	-0.871	11.751	-22.420	-22.420	0.000	0.000	0.000	0.000
11	A	65	CYS	0	-0.096	-0.061	14.097	1.022	1.022	0.000	0.000	0.000	0.000
12	A	66	THR	0	-0.021	0.002	17.943	0.278	0.278	0.000	0.000	0.000	0.000
13	A	67	HIS	0	0.020	-0.008	20.498	0.770	0.770	0.000	0.000	0.000	0.000
14	A	68	LEU	0	-0.010	-0.019	24.244	-0.237	-0.237	0.000	0.000	0.000	0.000
15	A	69	GLU	-1	-0.821	-0.894	26.327	-9.731	-9.731	0.000	0.000	0.000	0.000
16	A	70	GLY	0	0.014	0.019	29.519	0.250	0.250	0.000	0.000	0.000	0.000
17	A	71	LYS	1	0.832	0.915	27.487	10.199	10.199	0.000	0.000	0.000	0.000
18	A	72	ILE	0	0.052	0.030	22.869	-0.172	-0.172	0.000	0.000	0.000	0.000
19	A	73	VAL	0	-0.030	-0.022	20.416	0.242	0.242	0.000	0.000	0.000	0.000
20	A	74	ILE	0	0.004	0.008	17.629	-0.470	-0.470	0.000	0.000	0.000	0.000
21	A	75	VAL	0	-0.034	-0.031	14.503	0.598	0.598	0.000	0.000	0.000	0.000
22	A	76	ALA	0	0.047	0.026	12.765	-0.715	-0.715	0.000	0.000	0.000	0.000
23	A	77	VAL	0	-0.011	-0.006	9.177	1.257	1.257	0.000	0.000	0.000	0.000
24	A	78	HIS	0	0.036	0.042	8.885	-2.037	-2.037	0.000	0.000	0.000	0.000
26	A	80	ALA	0	-0.009	-0.001	6.048	-1.812	-1.812	0.000	0.000	0.000	0.000
27	A	81	SER	0	-0.006	-0.026	7.650	3.833	3.833	0.000	0.000	0.000	0.000
28	A	82	GLY	0	0.018	0.018	10.650	1.312	1.312	0.000	0.000	0.000	0.000
29	A	83	PHE	0	-0.016	-0.002	12.093	1.932	1.932	0.000	0.000	0.000	0.000
30	A	84	ILE	0	-0.026	-0.012	12.976	-1.273	-1.273	0.000	0.000	0.000	0.000
31	A	85	GLU	-1	-0.775	-0.872	15.263	-15.924	-15.924	0.000	0.000	0.000	0.000
32	A	86	ALA	0	0.018	-0.005	16.736	-0.601	-0.601	0.000	0.000	0.000	0.000
33	A	87	GLU	-1	-0.834	-0.896	19.378	-12.591	-12.591	0.000	0.000	0.000	0.000
34	A	88	VAL	0	-0.004	0.000	22.398	-0.255	-0.255	0.000	0.000	0.000	0.000
35	A	89	ILE	0	-0.001	0.007	21.679	0.189	0.189	0.000	0.000	0.000	0.000
36	A	90	PRO	0	-0.026	-0.012	25.347	0.152	0.152	0.000	0.000	0.000	0.000
37	A	91	GLN	0	-0.016	-0.026	27.119	0.290	0.290	0.000	0.000	0.000	0.000
38	A	92	GLU	-1	-0.772	-0.861	21.701	-13.752	-13.752	0.000	0.000	0.000	0.000
39	A	93	THR	0	-0.032	-0.021	24.052	0.242	0.242	0.000	0.000	0.000	0.000
40	A	94	GLY	0	0.098	0.043	21.433	-0.273	-0.273	0.000	0.000	0.000	0.000
41	A	95	ARG	1	0.825	0.897	22.238	10.747	10.747	0.000	0.000	0.000	0.000
42	A	96	GLN	0	0.027	0.014	23.886	-0.271	-0.271	0.000	0.000	0.000	0.000
43	A	97	THR	0	0.016	0.001	17.678	-0.382	-0.382	0.000	0.000	0.000	0.000
44	A	98	ALA	0	0.005	0.007	18.763	-0.762	-0.762	0.000	0.000	0.000	0.000
45	A	99	LEU	0	0.004	0.000	20.234	-0.202	-0.202	0.000	0.000	0.000	0.000
46	A	100	PHE	0	-0.012	-0.011	15.976	0.165	0.165	0.000	0.000	0.000	0.000
47	A	101	LEU	0	0.037	0.016	14.273	-0.220	-0.220	0.000	0.000	0.000	0.000
48	A	102	LEU	0	-0.004	-0.001	17.283	-0.369	-0.369	0.000	0.000	0.000	0.000
49	A	103	LYS	1	0.819	0.890	19.883	13.147	13.147	0.000	0.000	0.000	0.000
50	A	104	LEU	0	-0.023	0.005	13.252	0.277	0.277	0.000	0.000	0.000	0.000
51	A	105	ALA	0	0.028	-0.006	16.180	-0.330	-0.330	0.000	0.000	0.000	0.000
52	A	106	GLY	0	-0.029	-0.003	17.100	0.114	0.114	0.000	0.000	0.000	0.000
53	A	107	ARG	1	0.734	0.847	18.738	16.441	16.441	0.000	0.000	0.000	0.000
54	A	108	TRP	0	-0.016	-0.008	14.530	0.045	0.045	0.000	0.000	0.000	0.000
55	A	109	PRO	0	0.033	0.032	13.417	0.169	0.169	0.000	0.000	0.000	0.000
56	A	110	ILE	0	-0.059	-0.023	10.181	-2.067	-2.067	0.000	0.000	0.000	0.000
57	A	111	THR	0	0.047	0.007	9.511	0.127	0.127	0.000	0.000	0.000	0.000
59	A	113	LEU	0	0.024	0.011	7.686	-0.653	-0.653	0.000	0.000	0.000	0.000
61	A	115	THR	0	-0.032	-0.028	7.470	2.503	2.503	0.000	0.000	0.000	0.000
62	A	116	ASP	-1	-0.844	-0.909	10.659	-25.875	-25.875	0.000	0.000	0.000	0.000
63	A	117	ASN	0	-0.103	-0.050	12.619	1.287	1.287	0.000	0.000	0.000	0.000
64	A	118	GLY	0	0.062	0.016	15.393	0.882	0.882	0.000	0.000	0.000	0.000
65	A	119	ALA	0	-0.040	-0.034	18.853	-0.254	-0.254	0.000	0.000	0.000	0.000
66	A	120	ASN	0	-0.016	0.015	18.393	0.851	0.851	0.000	0.000	0.000	0.000
67	A	121	PHE	0	0.103	0.032	15.294	0.479	0.479	0.000	0.000	0.000	0.000
68	A	122	ALA	0	-0.017	0.014	16.552	-0.697	-0.697	0.000	0.000	0.000	0.000
69	A	123	SER	0	-0.017	0.000	18.538	0.685	0.685	0.000	0.000	0.000	0.000
70	A	124	GLN	0	0.033	-0.006	20.453	-0.772	-0.772	0.000	0.000	0.000	0.000
71	A	125	GLU	-1	-0.805	-0.897	22.445	-12.250	-12.250	0.000	0.000	0.000	0.000
72	A	126	VAL	0	0.023	0.007	16.352	-0.116	-0.116	0.000	0.000	0.000	0.000
73	A	127	LYS	1	0.883	0.953	17.072	16.089	16.089	0.000	0.000	0.000	0.000
74	A	128	MET	0	-0.039	-0.023	18.961	-0.110	-0.110	0.000	0.000	0.000	0.000
75	A	129	VAL	0	0.003	0.005	17.721	0.044	0.044	0.000	0.000	0.000	0.000
76	A	130	ALA	0	0.004	0.009	14.513	-0.198	-0.198	0.000	0.000	0.000	0.000
77	A	131	TRP	0	-0.020	-0.005	15.920	-0.200	-0.200	0.000	0.000	0.000	0.000
78	A	132	TRP	0	-0.040	-0.021	18.057	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	133	ALA	0	-0.007	-0.010	16.528	0.403	0.403	0.000	0.000	0.000	0.000
80	A	134	GLY	0	-0.012	0.012	15.714	-0.467	-0.467	0.000	0.000	0.000	0.000
81	A	135	ILE	0	-0.085	-0.042	10.749	-1.534	-1.534	0.000	0.000	0.000	0.000
82	A	136	GLU	-1	-0.908	-0.949	9.695	-21.382	-21.382	0.000	0.000	0.000	0.000
83	A	137	HIS	0	-0.003	-0.013	9.445	-0.541	-0.541	0.000	0.000	0.000	0.000
84	A	138	THR	0	-0.014	-0.014	6.646	-1.121	-1.121	0.000	0.000	0.000	0.000
85	A	139	PHE	0	-0.030	-0.027	9.009	-0.496	-0.496	0.000	0.000	0.000	0.000
86	A	140	GLY	-1	-0.849	-0.911	9.717	-23.198	-23.198	0.000	0.000	0.000	0.000
87	A	152	GLU	-1	-0.902	-0.958	12.328	-17.828	-17.828	0.000	0.000	0.000	0.000
88	A	153	ALA	0	0.015	-0.008	11.633	0.356	0.356	0.000	0.000	0.000	0.000
89	A	154	MET	0	-0.063	-0.031	11.936	1.366	1.366	0.000	0.000	0.000	0.000
90	A	155	ASN	0	-0.015	-0.001	13.744	1.221	1.221	0.000	0.000	0.000	0.000
91	A	156	HIS	0	0.062	0.040	15.326	1.650	1.650	0.000	0.000	0.000	0.000
92	A	157	HIS	0	-0.033	-0.040	17.124	0.780	0.780	0.000	0.000	0.000	0.000
93	A	158	LEU	0	0.019	0.019	17.750	0.697	0.697	0.000	0.000	0.000	0.000
94	A	159	LYS	1	0.907	0.951	19.569	14.207	14.207	0.000	0.000	0.000	0.000
95	A	160	ASN	0	0.048	0.011	21.065	0.726	0.726	0.000	0.000	0.000	0.000
96	A	161	GLN	0	-0.022	-0.014	22.185	0.402	0.402	0.000	0.000	0.000	0.000
97	A	162	ILE	0	0.039	0.028	23.353	0.430	0.430	0.000	0.000	0.000	0.000
98	A	163	ASP	-1	-0.826	-0.911	25.940	-10.650	-10.650	0.000	0.000	0.000	0.000
99	A	164	ARG	1	0.791	0.892	26.275	11.435	11.435	0.000	0.000	0.000	0.000
100	A	165	ILE	0	-0.021	-0.005	25.830	0.011	0.011	0.000	0.000	0.000	0.000
101	A	166	ARG	1	0.761	0.848	29.701	10.013	10.013	0.000	0.000	0.000	0.000
102	A	167	GLU	-1	-0.868	-0.917	31.523	-8.213	-8.213	0.000	0.000	0.000	0.000
103	A	168	GLN	0	-0.075	-0.038	31.326	-0.053	-0.053	0.000	0.000	0.000	0.000
104	A	169	ALA	0	0.006	-0.007	32.555	0.093	0.093	0.000	0.000	0.000	0.000
105	A	170	ASN	0	0.049	0.032	33.689	-0.120	-0.120	0.000	0.000	0.000	0.000
106	A	171	SER	0	0.020	0.020	32.649	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	172	VAL	0	0.035	0.019	27.106	-0.194	-0.194	0.000	0.000	0.000	0.000
108	A	173	GLU	-1	-0.918	-0.965	27.618	-10.216	-10.216	0.000	0.000	0.000	0.000
109	A	174	THR	0	0.027	-0.001	27.467	-0.275	-0.275	0.000	0.000	0.000	0.000
110	A	175	ILE	0	-0.022	-0.001	27.373	-0.257	-0.257	0.000	0.000	0.000	0.000
111	A	176	VAL	0	0.019	0.014	22.266	-0.314	-0.314	0.000	0.000	0.000	0.000
112	A	177	LEU	0	0.008	0.005	23.637	-0.435	-0.435	0.000	0.000	0.000	0.000
113	A	178	MET	0	-0.042	-0.013	25.008	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	179	ALA	0	0.029	0.006	23.101	-0.072	-0.072	0.000	0.000	0.000	0.000
115	A	180	VAL	0	0.004	-0.006	18.982	-0.299	-0.299	0.000	0.000	0.000	0.000
116	A	181	HIS	0	0.015	0.035	21.382	-0.680	-0.680	0.000	0.000	0.000	0.000
117	A	182	CYS	0	-0.066	-0.041	23.424	-0.283	-0.283	0.000	0.000	0.000	0.000
118	A	183	MET	0	-0.030	0.001	18.519	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	184	ASN	0	-0.007	-0.017	17.699	-1.250	-1.250	0.000	0.000	0.000	0.000
120	A	185	HIS	0	-0.041	-0.026	20.066	-0.344	-0.344	0.000	0.000	0.000	0.000
121	A	186	LYS	1	0.854	0.925	21.789	12.911	12.911	0.000	0.000	0.000	0.000
122	A	187	ARG	1	0.818	0.884	20.783	12.380	12.380	0.000	0.000	0.000	0.000
123	A	188	ARG	1	0.908	0.947	17.254	14.845	14.845	0.000	0.000	0.000	0.000
124	A	189	GLY	0	-0.016	0.002	20.140	-0.377	-0.377	0.000	0.000	0.000	0.000
125	A	190	GLY	0	0.044	0.003	21.961	0.575	0.575	0.000	0.000	0.000	0.000
126	A	191	ILE	0	-0.045	-0.028	20.948	-0.509	-0.509	0.000	0.000	0.000	0.000
127	A	192	GLY	0	0.087	0.046	19.058	-0.431	-0.431	0.000	0.000	0.000	0.000
128	A	193	ASP	-1	-0.895	-0.906	18.657	-13.894	-13.894	0.000	0.000	0.000	0.000
129	A	194	MET	0	0.000	0.000	17.852	0.059	0.059	0.000	0.000	0.000	0.000
130	A	195	THR	0	-0.040	-0.038	18.490	-0.697	-0.697	0.000	0.000	0.000	0.000
131	A	196	PRO	0	-0.056	-0.025	15.902	-0.543	-0.543	0.000	0.000	0.000	0.000
132	A	197	ALA	0	0.045	0.022	16.635	-0.804	-0.804	0.000	0.000	0.000	0.000
133	A	198	GLU	-1	-0.802	-0.879	18.767	-14.064	-14.064	0.000	0.000	0.000	0.000
134	A	199	ARG	1	0.890	0.929	12.696	20.948	20.948	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.007	0.017	13.033	-0.804	-0.804	0.000	0.000	0.000	0.000
136	A	201	ILE	0	0.028	0.012	15.459	-0.345	-0.345	0.000	0.000	0.000	0.000
137	A	202	ASN	0	-0.029	-0.007	17.567	-0.594	-0.594	0.000	0.000	0.000	0.000
138	A	203	MET	0	-0.010	-0.015	10.746	-0.443	-0.443	0.000	0.000	0.000	0.000
139	A	204	ILE	0	-0.002	-0.003	14.394	-0.572	-0.572	0.000	0.000	0.000	0.000
140	A	205	THR	0	-0.037	-0.030	15.762	0.491	0.491	0.000	0.000	0.000	0.000
141	A	206	THR	0	-0.003	0.000	15.415	0.180	0.180	0.000	0.000	0.000	0.000
142	A	207	GLU	-1	-0.939	-0.962	12.635	-23.793	-23.793	0.000	0.000	0.000	0.000
143	A	208	GLN	0	-0.059	-0.038	16.123	0.527	0.527	0.000	0.000	0.000	0.000
144	A	209	GLU	-1	-0.969	-0.994	19.669	-14.128	-14.128	0.000	0.000	0.000	0.000
145	A	210	ILE	0	-0.042	-0.008	17.090	0.604	0.604	0.000	0.000	0.000	0.000
146	A	211	GLN	0	-0.046	-0.004	20.068	0.795	0.795	0.000	0.000	0.000	0.000
147	A	212	PHE	0	-0.053	-0.040	20.024	-0.392	-0.392	0.000	0.000	0.000	0.000
148	A	213	GLN	-1	-0.958	-0.963	24.587	-10.718	-10.718	0.000	0.000	0.000	0.000

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