FMO DATABASE

FMODB ID: G4N41

Calculation Name: 5CV0-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5CV0

Chain ID: B

ChEMBL ID:

UniProt ID: Q9H3L0

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	164
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1627581.278183
FMO2-HF: Nuclear repulsion	1561505.598373
FMO2-HF: Total energy	-66075.67981
FMO2-MP2: Total energy	-66265.568936

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(B:133:GLU)

Summations of interaction energy for fragment #1(B:133:GLU)

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.
-2.647	0.721	0.127	-1.548	-1.946	-0.005

Interaction energy analysis for fragmet #1(B:133:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.033

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	B	135	ASN	0	0.023	0.020	3.055	1.409	4.714	0.128	-1.546	-1.886	-0.005
4	B	136	SER	0	0.006	-0.016	5.189	1.037	1.100	-0.001	-0.002	-0.060	0.000
5	B	137	ALA	0	0.028	0.008	8.645	-1.003	-1.003	0.000	0.000	0.000	0.000
6	B	138	GLU	-1	-0.811	-0.903	11.420	-0.688	-0.688	0.000	0.000	0.000	0.000
7	B	139	THR	0	-0.039	-0.033	8.731	-0.712	-0.712	0.000	0.000	0.000	0.000
8	B	140	TYR	0	-0.040	-0.004	5.515	-0.024	-0.024	0.000	0.000	0.000	0.000
9	B	141	PHE	0	-0.083	-0.037	11.770	0.114	0.114	0.000	0.000	0.000	0.000
10	B	142	GLU	-1	-0.958	-0.967	14.653	-0.944	-0.944	0.000	0.000	0.000	0.000
11	B	143	SER	0	-0.032	-0.037	13.619	-0.576	-0.576	0.000	0.000	0.000	0.000
12	B	144	ALA	0	0.002	0.013	15.245	0.218	0.218	0.000	0.000	0.000	0.000
13	B	145	ARG	1	0.891	0.930	17.290	0.988	0.988	0.000	0.000	0.000	0.000
14	B	146	VAL	0	0.008	0.004	20.494	0.083	0.083	0.000	0.000	0.000	0.000
15	B	147	GLU	-1	-0.884	-0.917	19.353	-1.343	-1.343	0.000	0.000	0.000	0.000
16	B	148	CYS	0	-0.018	-0.009	21.294	0.065	0.065	0.000	0.000	0.000	0.000
17	B	149	ALA	0	0.054	0.040	22.208	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	150	ILE	0	0.016	0.005	24.199	0.036	0.036	0.000	0.000	0.000	0.000
19	B	151	GLN	0	-0.031	-0.026	25.945	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	152	THR	0	0.032	-0.026	28.649	0.029	0.029	0.000	0.000	0.000	0.000
21	B	153	CYS	0	-0.028	0.023	32.002	-0.030	-0.030	0.000	0.000	0.000	0.000
22	B	154	PRO	0	0.057	0.026	33.324	0.033	0.033	0.000	0.000	0.000	0.000
23	B	155	GLU	-1	-0.810	-0.895	35.828	-0.159	-0.159	0.000	0.000	0.000	0.000
24	B	156	LEU	0	-0.043	-0.037	39.372	0.010	0.010	0.000	0.000	0.000	0.000
25	B	157	LEU	0	0.021	0.015	35.994	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	158	ARG	1	0.762	0.854	39.072	0.146	0.146	0.000	0.000	0.000	0.000
27	B	159	LYS	1	0.989	0.984	40.626	0.164	0.164	0.000	0.000	0.000	0.000
28	B	160	ASP	-1	-0.837	-0.895	41.391	-0.264	-0.264	0.000	0.000	0.000	0.000
29	B	161	PHE	0	0.037	0.003	36.162	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	162	GLU	-1	-0.835	-0.904	40.595	-0.142	-0.142	0.000	0.000	0.000	0.000
31	B	163	SER	0	-0.090	-0.049	43.007	0.008	0.008	0.000	0.000	0.000	0.000
32	B	164	LEU	0	0.002	0.019	40.080	0.001	0.001	0.000	0.000	0.000	0.000
33	B	165	PHE	0	-0.002	-0.006	38.804	0.002	0.002	0.000	0.000	0.000	0.000
34	B	166	PRO	0	-0.028	-0.013	44.682	0.004	0.004	0.000	0.000	0.000	0.000
35	B	167	GLU	-1	-0.815	-0.905	45.324	-0.100	-0.100	0.000	0.000	0.000	0.000
36	B	168	VAL	0	-0.060	-0.037	44.530	0.007	0.007	0.000	0.000	0.000	0.000
37	B	169	ALA	0	0.043	0.029	41.636	0.006	0.006	0.000	0.000	0.000	0.000
38	B	170	ASN	0	-0.037	-0.026	40.717	0.000	0.000	0.000	0.000	0.000	0.000
39	B	171	GLY	0	-0.018	-0.014	41.440	-0.013	-0.013	0.000	0.000	0.000	0.000
40	B	172	LYS	1	0.769	0.871	35.958	0.164	0.164	0.000	0.000	0.000	0.000
41	B	173	LEU	0	0.059	0.059	36.765	0.008	0.008	0.000	0.000	0.000	0.000
42	B	174	MET	0	-0.092	-0.009	29.813	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	175	ILE	0	0.010	-0.010	31.433	0.006	0.006	0.000	0.000	0.000	0.000
44	B	176	LEU	0	0.004	0.011	26.360	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	177	THR	0	-0.044	-0.021	27.165	-0.013	-0.013	0.000	0.000	0.000	0.000
46	B	178	VAL	0	0.012	-0.008	25.997	-0.023	-0.023	0.000	0.000	0.000	0.000
47	B	179	THR	0	0.043	0.021	23.871	0.045	0.045	0.000	0.000	0.000	0.000
48	B	180	GLN	0	-0.033	-0.037	24.319	-0.044	-0.044	0.000	0.000	0.000	0.000
49	B	181	LYS	1	0.950	0.988	19.365	1.694	1.694	0.000	0.000	0.000	0.000
50	B	182	THR	0	-0.035	-0.024	24.567	0.023	0.023	0.000	0.000	0.000	0.000
51	B	183	LYS	1	0.754	0.850	25.933	0.683	0.683	0.000	0.000	0.000	0.000
52	B	184	ASN	0	-0.027	-0.033	27.661	-0.063	-0.063	0.000	0.000	0.000	0.000
53	B	185	ASP	-1	-0.765	-0.832	29.988	-0.808	-0.808	0.000	0.000	0.000	0.000
54	B	186	MET	0	-0.017	-0.002	30.977	0.065	0.065	0.000	0.000	0.000	0.000
55	B	187	THR	0	-0.095	-0.065	33.288	0.053	0.053	0.000	0.000	0.000	0.000
56	B	188	VAL	0	-0.034	-0.005	35.504	0.042	0.042	0.000	0.000	0.000	0.000
57	B	189	TRP	0	0.042	0.021	37.375	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	190	SER	0	-0.015	-0.024	37.620	0.001	0.001	0.000	0.000	0.000	0.000
59	B	191	GLU	-1	-0.892	-0.952	39.512	-0.407	-0.407	0.000	0.000	0.000	0.000
60	B	192	GLU	-1	-0.876	-0.922	33.685	-0.670	-0.670	0.000	0.000	0.000	0.000
61	B	193	VAL	0	-0.041	-0.015	34.296	-0.021	-0.021	0.000	0.000	0.000	0.000
62	B	194	GLU	-1	-0.813	-0.900	35.430	-0.475	-0.475	0.000	0.000	0.000	0.000
63	B	195	ILE	0	0.029	0.021	35.914	0.013	0.013	0.000	0.000	0.000	0.000
64	B	196	GLU	-1	-0.789	-0.878	29.111	-0.802	-0.802	0.000	0.000	0.000	0.000
65	B	197	ARG	1	0.810	0.879	32.834	0.507	0.507	0.000	0.000	0.000	0.000
66	B	198	GLU	-1	-0.943	-0.964	34.651	-0.339	-0.339	0.000	0.000	0.000	0.000
67	B	199	VAL	0	-0.018	-0.017	31.311	0.015	0.015	0.000	0.000	0.000	0.000
68	B	200	LEU	0	-0.071	-0.035	27.974	0.002	0.002	0.000	0.000	0.000	0.000
69	B	201	LEU	0	0.064	0.044	31.577	0.013	0.013	0.000	0.000	0.000	0.000
70	B	202	GLU	-1	-0.920	-0.954	34.546	-0.264	-0.264	0.000	0.000	0.000	0.000
71	B	203	LYS	1	0.898	0.942	28.031	0.538	0.538	0.000	0.000	0.000	0.000
72	B	204	PHE	0	-0.021	0.006	30.233	0.018	0.018	0.000	0.000	0.000	0.000
73	B	205	ILE	0	0.035	0.016	31.792	0.031	0.031	0.000	0.000	0.000	0.000
74	B	206	ASN	0	-0.042	-0.028	33.560	0.050	0.050	0.000	0.000	0.000	0.000
75	B	207	GLY	0	0.065	0.034	30.257	0.030	0.030	0.000	0.000	0.000	0.000
76	B	208	ALA	0	0.012	0.004	31.209	0.026	0.026	0.000	0.000	0.000	0.000
77	B	209	LYS	1	0.908	0.961	33.012	0.201	0.201	0.000	0.000	0.000	0.000
78	B	210	GLU	-1	-0.974	-0.970	30.640	-0.097	-0.097	0.000	0.000	0.000	0.000
79	B	211	ILE	0	0.016	0.000	27.984	0.032	0.032	0.000	0.000	0.000	0.000
80	B	212	CYS	0	-0.027	-0.004	32.113	0.021	0.021	0.000	0.000	0.000	0.000
81	B	213	TYR	0	-0.023	-0.023	35.616	0.016	0.016	0.000	0.000	0.000	0.000
82	B	214	ALA	0	-0.007	0.005	32.367	0.023	0.023	0.000	0.000	0.000	0.000
83	B	215	LEU	0	-0.004	-0.021	31.654	0.023	0.023	0.000	0.000	0.000	0.000
84	B	216	ARG	1	0.855	0.920	34.999	0.112	0.112	0.000	0.000	0.000	0.000
85	B	217	ALA	0	-0.064	-0.018	36.510	0.011	0.011	0.000	0.000	0.000	0.000
86	B	218	GLU	-1	-0.986	-0.994	33.239	0.139	0.139	0.000	0.000	0.000	0.000
87	B	219	GLY	0	-0.036	-0.011	36.724	0.004	0.004	0.000	0.000	0.000	0.000
88	B	220	TYR	0	-0.029	-0.005	34.652	0.001	0.001	0.000	0.000	0.000	0.000
89	B	221	TRP	0	-0.004	0.002	38.173	-0.005	-0.005	0.000	0.000	0.000	0.000
90	B	222	ALA	0	0.030	0.011	35.846	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	223	ASP	-1	-0.783	-0.882	37.221	-0.160	-0.160	0.000	0.000	0.000	0.000
92	B	224	PHE	0	-0.007	-0.020	35.103	-0.014	-0.014	0.000	0.000	0.000	0.000
93	B	225	ILE	0	0.000	0.015	36.438	0.014	0.014	0.000	0.000	0.000	0.000
94	B	226	ASP	-1	-0.790	-0.874	36.690	-0.323	-0.323	0.000	0.000	0.000	0.000
95	B	227	PRO	0	0.004	-0.019	34.707	0.005	0.005	0.000	0.000	0.000	0.000
96	B	228	SER	0	-0.071	-0.048	37.727	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	229	SER	0	-0.020	-0.018	40.726	0.011	0.011	0.000	0.000	0.000	0.000
98	B	230	GLY	0	0.010	0.019	40.558	0.006	0.006	0.000	0.000	0.000	0.000
99	B	231	LEU	0	-0.015	-0.016	41.630	0.010	0.010	0.000	0.000	0.000	0.000
100	B	232	ALA	0	-0.005	0.000	41.144	-0.012	-0.012	0.000	0.000	0.000	0.000
101	B	233	PHE	0	0.011	0.014	39.698	0.006	0.006	0.000	0.000	0.000	0.000
102	B	234	PHE	0	-0.093	-0.056	38.106	0.015	0.015	0.000	0.000	0.000	0.000
103	B	235	GLY	0	-0.034	-0.010	43.350	0.014	0.014	0.000	0.000	0.000	0.000
104	B	236	PRO	0	-0.035	-0.019	45.475	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	237	TYR	0	-0.006	-0.006	47.580	-0.009	-0.009	0.000	0.000	0.000	0.000
106	B	238	THR	0	-0.005	-0.004	46.449	0.011	0.011	0.000	0.000	0.000	0.000
107	B	239	ASN	0	-0.017	-0.022	48.695	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	240	ASN	0	-0.078	-0.029	45.863	-0.012	-0.012	0.000	0.000	0.000	0.000
109	B	241	THR	0	0.035	0.014	43.455	0.001	0.001	0.000	0.000	0.000	0.000
110	B	242	LEU	0	-0.038	-0.020	36.014	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	243	PHE	0	0.047	0.017	38.898	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	244	GLU	-1	-0.817	-0.914	34.414	-0.521	-0.521	0.000	0.000	0.000	0.000
113	B	245	THR	0	-0.050	-0.024	34.043	-0.031	-0.031	0.000	0.000	0.000	0.000
114	B	246	ASP	-1	-0.802	-0.869	36.137	-0.369	-0.369	0.000	0.000	0.000	0.000
115	B	247	GLU	-1	-0.738	-0.866	35.991	-0.464	-0.464	0.000	0.000	0.000	0.000
116	B	248	ARG	1	0.756	0.843	35.987	0.302	0.302	0.000	0.000	0.000	0.000
117	B	249	TYR	0	0.031	-0.002	31.181	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	250	ARG	1	0.808	0.895	31.243	0.440	0.440	0.000	0.000	0.000	0.000
119	B	251	HIS	0	-0.065	-0.033	31.923	-0.027	-0.027	0.000	0.000	0.000	0.000
120	B	252	LEU	0	-0.051	-0.015	30.315	0.026	0.026	0.000	0.000	0.000	0.000
121	B	253	GLY	0	0.019	0.020	26.479	-0.013	-0.013	0.000	0.000	0.000	0.000
122	B	254	PHE	0	-0.001	0.007	26.048	-0.091	-0.091	0.000	0.000	0.000	0.000
123	B	255	SER	0	-0.048	-0.027	28.336	0.015	0.015	0.000	0.000	0.000	0.000
124	B	256	VAL	0	-0.021	-0.019	30.326	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	257	ASP	-1	-0.818	-0.852	33.433	-0.730	-0.730	0.000	0.000	0.000	0.000
126	B	258	ASP	-1	-0.830	-0.925	36.065	-0.418	-0.418	0.000	0.000	0.000	0.000
127	B	259	LEU	0	0.000	-0.006	38.347	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	260	GLY	0	-0.026	0.003	41.887	0.016	0.016	0.000	0.000	0.000	0.000
129	B	261	CYS	0	-0.074	-0.042	44.803	0.011	0.011	0.000	0.000	0.000	0.000
130	B	262	CYS	0	-0.030	-0.013	41.143	0.000	0.000	0.000	0.000	0.000	0.000
131	B	263	LYS	1	0.859	0.915	38.053	0.420	0.420	0.000	0.000	0.000	0.000
132	B	264	VAL	0	0.030	0.016	33.209	0.000	0.000	0.000	0.000	0.000	0.000
133	B	265	ILE	0	0.002	0.013	30.168	-0.010	-0.010	0.000	0.000	0.000	0.000
134	B	266	ARG	1	0.792	0.848	28.101	0.831	0.831	0.000	0.000	0.000	0.000
135	B	267	HIS	0	0.015	-0.006	20.377	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	268	SER	0	-0.017	-0.012	21.213	-0.048	-0.048	0.000	0.000	0.000	0.000
137	B	269	LEU	0	-0.024	-0.010	16.136	-0.137	-0.137	0.000	0.000	0.000	0.000
138	B	270	TRP	0	-0.017	-0.028	18.458	-0.055	-0.055	0.000	0.000	0.000	0.000
139	B	271	GLY	0	0.029	0.028	22.887	0.067	0.067	0.000	0.000	0.000	0.000
140	B	272	THR	0	0.013	-0.026	26.010	0.017	0.017	0.000	0.000	0.000	0.000
141	B	273	HIS	0	-0.085	-0.017	25.682	0.063	0.063	0.000	0.000	0.000	0.000
142	B	274	VAL	0	-0.018	-0.026	25.207	-0.067	-0.067	0.000	0.000	0.000	0.000
143	B	275	VAL	0	0.049	0.043	27.848	0.046	0.046	0.000	0.000	0.000	0.000
144	B	276	VAL	0	-0.026	-0.015	28.268	-0.038	-0.038	0.000	0.000	0.000	0.000
145	B	277	GLY	0	0.050	0.037	30.273	0.038	0.038	0.000	0.000	0.000	0.000
146	B	278	SER	0	-0.030	-0.014	30.744	-0.038	-0.038	0.000	0.000	0.000	0.000
147	B	279	ILE	0	0.023	0.021	29.974	0.028	0.028	0.000	0.000	0.000	0.000
148	B	280	PHE	0	-0.013	-0.013	32.846	-0.018	-0.018	0.000	0.000	0.000	0.000
149	B	281	THR	0	0.012	-0.021	32.742	0.026	0.026	0.000	0.000	0.000	0.000
150	B	282	ASN	0	0.016	0.010	35.865	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	283	ALA	0	0.016	0.019	33.111	0.019	0.019	0.000	0.000	0.000	0.000
152	B	284	THR	0	-0.006	-0.025	33.113	-0.026	-0.026	0.000	0.000	0.000	0.000
153	B	285	PRO	0	0.022	0.001	28.113	0.018	0.018	0.000	0.000	0.000	0.000
154	B	286	ASP	-1	-0.863	-0.912	27.743	0.100	0.100	0.000	0.000	0.000	0.000
155	B	287	SER	0	0.004	0.002	29.494	0.051	0.051	0.000	0.000	0.000	0.000
156	B	288	HIS	0	0.026	-0.004	26.449	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	289	ILE	0	0.057	0.031	27.343	0.005	0.005	0.000	0.000	0.000	0.000
158	B	290	MET	0	0.026	0.026	27.631	-0.032	-0.032	0.000	0.000	0.000	0.000
159	B	291	LYS	1	0.898	0.970	24.100	-0.259	-0.259	0.000	0.000	0.000	0.000
160	B	292	LYS	1	0.884	0.937	22.245	-0.341	-0.341	0.000	0.000	0.000	0.000
161	B	293	LEU	0	-0.020	-0.012	23.208	-0.022	-0.022	0.000	0.000	0.000	0.000
162	B	294	SER	0	-0.033	-0.027	22.504	-0.084	-0.084	0.000	0.000	0.000	0.000
163	B	295	GLY	0	-0.021	0.006	18.888	-0.083	-0.083	0.000	0.000	0.000	0.000
164	B	296	ASN	-1	-1.024	-1.006	18.297	0.323	0.323	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:133:GLU)