FMO DATABASE

FMODB ID: VV7Y1

Calculation Name: 2CRF-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CRF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H6Z4

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	150
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1244331.483548
FMO2-HF: Nuclear repulsion	1185757.991507
FMO2-HF: Total energy	-58573.492041
FMO2-MP2: Total energy	-58741.07896

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:1:GLY)

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

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.
-10.131	-9.276	-0.013	-0.347	-0.495	-0.001

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.923

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	SER	0	0.019	0.004	3.844	1.841	2.696	-0.013	-0.347	-0.495	-0.001
4	A	4	GLY	0	0.072	0.043	6.832	1.257	1.257	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.072	-0.044	10.515	0.423	0.423	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.041	0.021	13.809	0.137	0.137	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.013	0.012	17.361	0.098	0.098	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.012	0.007	18.832	0.383	0.383	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.002	0.010	16.987	-0.794	-0.794	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.910	0.939	17.095	13.494	13.494	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.978	0.987	10.716	24.686	24.686	0.000	0.000	0.000	0.000
12	A	12	CYS	-1	-0.727	-0.808	15.574	-16.655	-16.655	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.032	-0.018	12.947	-1.027	-1.027	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.050	-0.017	8.318	0.053	0.053	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.878	-0.937	11.719	-23.406	-23.406	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.738	0.828	14.740	16.362	16.362	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.070	-0.002	17.576	0.152	0.152	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.977	-0.978	20.197	-14.349	-14.349	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.018	-0.010	17.571	0.393	0.393	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.072	-0.007	18.222	0.055	0.055	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.004	-0.016	21.624	0.395	0.395	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.004	-0.016	25.111	-0.110	-0.110	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.955	-0.968	23.151	-12.976	-12.976	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.916	-0.949	27.274	-10.051	-10.051	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.034	-0.025	29.301	0.133	0.133	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.899	-0.920	31.354	-8.548	-8.548	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.040	-0.002	34.519	0.097	0.097	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.016	-0.026	36.996	0.181	0.181	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.021	0.013	40.624	0.108	0.108	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.028	-0.024	43.188	0.146	0.146	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.043	0.013	44.850	-0.178	-0.178	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.034	0.000	47.535	0.100	0.100	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.002	-0.002	51.160	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.044	0.004	53.123	0.105	0.105	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.907	0.936	54.811	5.277	5.277	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.031	0.032	51.558	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.001	-0.013	55.501	0.047	0.047	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.039	0.020	55.434	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.007	0.015	58.289	0.083	0.083	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.837	-0.894	60.642	-5.224	-5.224	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.956	0.960	62.163	5.111	5.111	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.028	-0.023	63.461	0.095	0.095	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.021	-0.019	65.587	0.088	0.088	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.051	-0.017	66.652	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.024	0.007	65.766	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.026	-0.014	59.614	-0.110	-0.110	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.036	0.022	60.648	0.056	0.056	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.891	-0.943	58.686	-5.410	-5.410	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.942	0.978	53.328	5.749	5.749	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.031	0.006	53.692	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.864	0.929	54.764	5.334	5.334	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.034	-0.002	52.224	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.038	0.005	46.664	0.081	0.081	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.035	0.006	48.553	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.924	0.950	40.701	7.488	7.488	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.072	-0.018	42.211	0.053	0.053	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.045	-0.049	38.047	0.209	0.209	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.864	-0.954	37.196	-7.828	-7.828	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.054	0.054	34.200	-0.153	-0.153	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.074	0.033	30.705	0.138	0.138	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.065	-0.044	32.651	0.193	0.193	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.039	-0.009	30.629	-0.402	-0.402	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.895	-0.957	30.910	-9.457	-9.457	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.930	-0.955	33.103	-8.478	-8.478	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.010	-0.003	30.628	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.031	-0.017	31.273	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.019	-0.002	34.253	-0.061	-0.061	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.014	-0.001	36.070	0.457	0.457	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.029	0.010	37.908	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.850	0.913	36.764	8.270	8.270	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.032	-0.010	42.413	0.115	0.115	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.036	0.015	41.695	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.040	-0.004	45.082	0.084	0.084	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.927	0.956	40.676	7.349	7.349	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.037	-0.033	47.937	0.147	0.147	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.011	-0.029	50.154	-0.119	-0.119	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.020	0.044	52.215	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.001	-0.003	47.905	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.025	0.004	44.541	-0.166	-0.166	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.964	1.010	45.972	5.989	5.989	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.009	0.004	43.141	0.124	0.124	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.014	-0.011	46.211	0.044	0.044	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.013	0.016	47.525	0.079	0.079	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.027	0.000	40.485	-0.132	-0.132	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.015	0.031	43.821	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.983	0.994	38.787	7.920	7.920	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.002	0.000	42.146	0.178	0.178	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.001	-0.010	42.957	-0.203	-0.203	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.083	0.034	45.019	0.120	0.120	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.008	-0.005	46.641	0.086	0.086	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.054	0.006	48.267	0.113	0.113	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.013	0.002	50.232	0.115	0.115	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.008	-0.025	51.939	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.870	-0.925	54.680	-5.297	-5.297	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.845	0.936	57.644	5.441	5.441	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.056	0.036	59.861	0.078	0.078	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.002	-0.011	62.031	0.141	0.141	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.840	-0.935	61.568	-5.003	-5.003	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.850	0.912	60.991	4.829	4.829	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.028	-0.010	59.770	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.008	0.005	54.863	0.023	0.023	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.002	0.007	57.671	0.047	0.047	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.009	-0.002	51.014	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.012	0.017	51.744	0.060	0.060	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.001	-0.019	48.986	-0.130	-0.130	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.006	0.013	45.731	0.114	0.114	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.819	-0.902	47.870	-6.369	-6.369	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.015	-0.017	44.092	-0.100	-0.100	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.971	-0.977	45.515	-6.620	-6.620	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.843	-0.922	48.135	-6.003	-6.003	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.063	-0.030	44.048	-0.095	-0.095	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.037	0.029	48.302	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.036	-0.030	50.088	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.773	0.878	52.198	6.146	6.146	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.013	-0.001	54.242	-0.087	-0.087	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.028	-0.010	51.711	0.068	0.068	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.042	-0.007	55.909	0.028	0.028	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.024	0.004	52.375	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.022	-0.012	56.304	0.102	0.102	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.032	-0.004	56.217	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.061	0.039	58.357	0.132	0.132	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.009	0.011	59.289	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.921	0.976	54.696	5.730	5.730	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.852	-0.943	54.989	-5.742	-5.742	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.026	-0.026	54.523	-0.134	-0.134	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.004	-0.003	55.802	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.042	0.011	51.252	0.028	0.028	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.007	0.009	50.621	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.050	0.010	50.864	-0.102	-0.102	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.006	0.006	52.209	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.020	0.011	47.113	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.061	-0.040	47.517	-0.132	-0.132	0.000	0.000	0.000	0.000
133	A	133	HIS	0	0.064	0.030	48.424	-0.152	-0.152	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.043	0.024	43.601	0.060	0.060	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.894	0.959	43.857	6.755	6.755	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	0.013	44.486	-0.124	-0.124	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.003	-0.002	46.543	-0.061	-0.061	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.009	0.004	42.115	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.034	-0.016	41.158	-0.173	-0.173	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.910	0.935	43.594	6.252	6.252	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.010	-0.007	44.367	0.038	0.038	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.888	0.970	38.908	7.903	7.903	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.032	-0.009	42.264	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.978	-0.980	44.322	-6.320	-6.320	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.004	-0.016	45.074	-0.110	-0.110	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.023	0.030	46.136	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.062	-0.036	49.083	0.026	0.026	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.010	-0.010	50.635	-0.124	-0.124	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.078	-0.044	51.557	0.082	0.082	0.000	0.000	0.000	0.000
150	A	150	GLY	-1	-0.883	-0.925	53.391	-5.889	-5.889	0.000	0.000	0.000	0.000

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