FMO DATABASE

FMODB ID: 94892

Calculation Name: 2C2V-S-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C2V

Chain ID: S

ChEMBL ID:

UniProt ID: Q9WUD1

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-470489.995107
FMO2-HF: Nuclear repulsion	440149.134923
FMO2-HF: Total energy	-30340.860185
FMO2-MP2: Total energy	-30427.717539

3D Structure

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(S:227:ASP)

Summations of interaction energy for fragment #1(S:227:ASP)

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.
26.003	28.385	-0.01	-0.728	-1.642	0.004

Interaction energy analysis for fragmet #1(S:227:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.951 / q_NPA : -0.984

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	S	229	PRO	0	-0.022	0.004	3.856	-4.778	-3.399	-0.008	-0.525	-0.846	0.003
4	S	230	ASP	-1	-0.751	-0.888	5.257	20.584	20.652	-0.001	-0.002	-0.064	0.000
5	S	231	TYR	0	-0.022	-0.017	7.886	-1.437	-1.437	0.000	0.000	0.000	0.000
6	S	232	LEU	0	-0.016	-0.002	8.172	-2.001	-2.001	0.000	0.000	0.000	0.000
7	S	233	CYS	0	-0.050	-0.016	8.627	0.202	0.202	0.000	0.000	0.000	0.000
8	S	234	GLY	0	0.017	0.010	11.631	-1.553	-1.553	0.000	0.000	0.000	0.000
9	S	235	LYS	1	0.769	0.877	12.380	-21.952	-21.952	0.000	0.000	0.000	0.000
10	S	236	ILE	0	-0.081	-0.044	17.107	-1.090	-1.090	0.000	0.000	0.000	0.000
11	S	237	SER	0	0.049	-0.001	15.675	0.367	0.367	0.000	0.000	0.000	0.000
12	S	238	PHE	0	-0.072	-0.023	11.948	0.330	0.330	0.000	0.000	0.000	0.000
13	S	239	GLU	-1	-0.812	-0.873	10.863	25.015	25.015	0.000	0.000	0.000	0.000
14	S	240	LEU	0	0.011	0.004	8.012	-1.133	-1.133	0.000	0.000	0.000	0.000
15	S	241	MET	0	-0.047	-0.005	11.067	-2.194	-2.194	0.000	0.000	0.000	0.000
16	S	242	ARG	1	0.763	0.837	13.632	-21.090	-21.090	0.000	0.000	0.000	0.000
17	S	243	GLU	-1	-0.906	-0.956	16.966	12.695	12.695	0.000	0.000	0.000	0.000
18	S	244	PRO	0	0.016	0.019	16.292	-0.582	-0.582	0.000	0.000	0.000	0.000
19	S	245	CYS	0	-0.064	-0.002	18.969	-0.889	-0.889	0.000	0.000	0.000	0.000
20	S	246	ILE	0	-0.005	-0.002	21.441	0.462	0.462	0.000	0.000	0.000	0.000
21	S	247	THR	0	0.005	0.014	23.108	-0.666	-0.666	0.000	0.000	0.000	0.000
22	S	248	PRO	0	0.052	0.012	25.937	0.134	0.134	0.000	0.000	0.000	0.000
23	S	249	SER	0	-0.045	-0.022	25.949	-0.081	-0.081	0.000	0.000	0.000	0.000
24	S	250	GLY	0	0.034	0.022	23.964	0.161	0.161	0.000	0.000	0.000	0.000
25	S	251	ILE	0	-0.040	-0.017	20.052	0.553	0.553	0.000	0.000	0.000	0.000
26	S	252	THR	0	0.009	-0.005	17.808	-0.536	-0.536	0.000	0.000	0.000	0.000
27	S	253	TYR	0	-0.008	-0.026	18.237	0.676	0.676	0.000	0.000	0.000	0.000
28	S	254	ASP	-1	-0.733	-0.862	17.150	17.734	17.734	0.000	0.000	0.000	0.000
29	S	255	ARG	1	0.812	0.880	18.984	-12.279	-12.279	0.000	0.000	0.000	0.000
30	S	256	LYS	1	0.927	0.949	21.795	-14.558	-14.558	0.000	0.000	0.000	0.000
31	S	257	ASP	-1	-0.772	-0.869	19.511	15.785	15.785	0.000	0.000	0.000	0.000
32	S	258	ILE	0	-0.023	-0.011	22.431	-0.599	-0.599	0.000	0.000	0.000	0.000
33	S	259	GLU	-1	-0.814	-0.910	24.412	10.986	10.986	0.000	0.000	0.000	0.000
34	S	260	GLU	-1	-0.824	-0.878	24.986	11.239	11.239	0.000	0.000	0.000	0.000
35	S	261	HIS	1	0.871	0.943	25.300	-11.738	-11.738	0.000	0.000	0.000	0.000
36	S	262	LEU	0	-0.051	-0.029	27.216	-0.434	-0.434	0.000	0.000	0.000	0.000
37	S	263	GLN	0	-0.053	-0.036	29.763	-0.641	-0.641	0.000	0.000	0.000	0.000
38	S	264	ARG	1	0.818	0.898	28.207	-11.460	-11.460	0.000	0.000	0.000	0.000
39	S	265	VAL	0	-0.072	-0.034	27.760	-0.106	-0.106	0.000	0.000	0.000	0.000
40	S	266	GLY	0	0.039	0.024	30.997	-0.252	-0.252	0.000	0.000	0.000	0.000
41	S	267	HIS	0	-0.054	-0.027	31.152	0.168	0.168	0.000	0.000	0.000	0.000
42	S	268	PHE	0	-0.007	-0.007	28.244	-0.119	-0.119	0.000	0.000	0.000	0.000
43	S	269	ASN	0	0.058	0.029	24.993	0.762	0.762	0.000	0.000	0.000	0.000
44	S	270	PRO	0	-0.012	-0.010	23.337	-0.206	-0.206	0.000	0.000	0.000	0.000
45	S	271	VAL	0	0.024	0.010	20.544	-0.205	-0.205	0.000	0.000	0.000	0.000
46	S	272	THR	0	-0.010	-0.010	23.856	-0.181	-0.181	0.000	0.000	0.000	0.000
47	S	273	ARG	1	0.866	0.937	26.452	-11.390	-11.390	0.000	0.000	0.000	0.000
48	S	274	SER	0	0.020	0.024	29.799	-0.399	-0.399	0.000	0.000	0.000	0.000
49	S	275	PRO	0	-0.007	-0.007	30.990	0.258	0.258	0.000	0.000	0.000	0.000
50	S	276	LEU	0	-0.042	-0.012	27.340	0.189	0.189	0.000	0.000	0.000	0.000
51	S	277	THR	0	-0.021	-0.038	31.764	-0.028	-0.028	0.000	0.000	0.000	0.000
52	S	278	GLN	0	0.078	0.038	29.924	0.473	0.473	0.000	0.000	0.000	0.000
53	S	279	GLU	-1	-0.837	-0.912	30.615	9.375	9.375	0.000	0.000	0.000	0.000
54	S	280	GLN	0	-0.022	-0.004	31.037	0.108	0.108	0.000	0.000	0.000	0.000
55	S	281	LEU	0	-0.021	-0.001	25.509	0.276	0.276	0.000	0.000	0.000	0.000
56	S	282	ILE	0	0.048	0.029	26.308	-0.086	-0.086	0.000	0.000	0.000	0.000
57	S	283	PRO	0	0.011	-0.001	24.082	0.553	0.553	0.000	0.000	0.000	0.000
58	S	284	ASN	0	-0.014	-0.018	19.485	-0.328	-0.328	0.000	0.000	0.000	0.000
59	S	285	LEU	0	0.024	0.002	20.000	0.757	0.757	0.000	0.000	0.000	0.000
60	S	286	ALA	0	0.084	0.053	19.698	0.595	0.595	0.000	0.000	0.000	0.000
61	S	287	MET	0	-0.006	-0.008	12.983	0.693	0.693	0.000	0.000	0.000	0.000
62	S	288	LYS	1	0.834	0.891	15.410	-15.425	-15.425	0.000	0.000	0.000	0.000
63	S	289	GLU	-1	-0.906	-0.951	16.503	15.383	15.383	0.000	0.000	0.000	0.000
64	S	290	VAL	0	-0.025	-0.013	12.100	0.902	0.902	0.000	0.000	0.000	0.000
65	S	291	ILE	0	-0.020	-0.008	11.646	1.996	1.996	0.000	0.000	0.000	0.000
66	S	292	ASP	-1	-0.834	-0.892	12.041	19.339	19.339	0.000	0.000	0.000	0.000
67	S	293	ALA	0	-0.015	-0.008	13.178	0.785	0.785	0.000	0.000	0.000	0.000
68	S	294	PHE	0	-0.012	-0.006	4.619	-0.209	-0.004	-0.001	-0.051	-0.153	0.000
69	S	295	ILE	0	0.053	0.023	8.298	3.495	3.495	0.000	0.000	0.000	0.000
70	S	296	SER	0	-0.048	-0.027	10.034	0.934	0.934	0.000	0.000	0.000	0.000
71	S	297	GLH	0	-0.099	-0.059	7.280	-2.828	-2.828	0.000	0.000	0.000	0.000
72	S	298	ASN	0	-0.028	-0.014	4.289	2.556	2.817	-0.001	-0.022	-0.238	0.000
73	S	299	GLY	0	-0.032	0.000	6.080	3.267	3.267	0.000	0.000	0.000	0.000
74	S	300	TRP	0	-0.018	0.003	4.064	-10.331	-9.862	0.001	-0.128	-0.341	0.001

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(S:227:ASP)