FMO DATABASE

FMODB ID: LZN49

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	OptHSide
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	-470908.555175
FMO2-HF: Nuclear repulsion	440570.320213
FMO2-HF: Total energy	-30338.234963
FMO2-MP2: Total energy	-30425.27538

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.
39.482	41.071	0.01	-0.522	-1.074	0.002

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 : -0.982 / q_NPA : -0.998

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

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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	-0.044	0.002	3.841	-0.928	0.225	0.012	-0.469	-0.696	0.002
4	S	230	ASP	-1	-0.893	-0.970	4.419	21.292	21.344	0.000	-0.012	-0.039	0.000
5	S	231	TYR	0	-0.007	-0.057	7.685	-0.953	-0.953	0.000	0.000	0.000	0.000
6	S	232	LEU	0	0.021	0.041	7.719	-1.851	-1.851	0.000	0.000	0.000	0.000
7	S	233	CYS	0	-0.036	-0.022	8.408	0.098	0.098	0.000	0.000	0.000	0.000
8	S	234	GLY	0	-0.028	-0.006	11.382	-1.572	-1.572	0.000	0.000	0.000	0.000
9	S	235	LYS	1	0.880	0.937	12.280	-20.180	-20.180	0.000	0.000	0.000	0.000
10	S	236	ILE	0	0.020	0.017	16.535	-0.325	-0.325	0.000	0.000	0.000	0.000
11	S	237	SER	0	-0.011	-0.018	16.004	0.798	0.798	0.000	0.000	0.000	0.000
12	S	238	PHE	0	-0.059	-0.026	12.393	0.261	0.261	0.000	0.000	0.000	0.000
13	S	239	GLU	-1	-0.787	-0.856	10.738	22.992	22.992	0.000	0.000	0.000	0.000
14	S	240	LEU	0	0.000	0.029	8.201	-0.667	-0.667	0.000	0.000	0.000	0.000
15	S	241	MET	0	-0.065	-0.021	11.000	-2.119	-2.119	0.000	0.000	0.000	0.000
16	S	242	ARG	1	0.789	0.843	13.509	-20.415	-20.415	0.000	0.000	0.000	0.000
17	S	243	GLU	-1	-0.869	-0.930	16.814	12.593	12.593	0.000	0.000	0.000	0.000
18	S	244	PRO	0	-0.008	-0.015	16.055	-0.601	-0.601	0.000	0.000	0.000	0.000
19	S	245	CYS	0	-0.081	-0.002	18.621	-0.792	-0.792	0.000	0.000	0.000	0.000
20	S	246	ILE	0	0.010	-0.004	20.549	0.496	0.496	0.000	0.000	0.000	0.000
21	S	247	THR	0	-0.011	0.006	22.529	-0.671	-0.671	0.000	0.000	0.000	0.000
22	S	248	PRO	0	0.080	0.081	25.179	0.261	0.261	0.000	0.000	0.000	0.000
23	S	249	SER	0	-0.036	-0.051	25.478	0.025	0.025	0.000	0.000	0.000	0.000
24	S	250	GLY	0	0.042	0.012	23.622	0.115	0.115	0.000	0.000	0.000	0.000
25	S	251	ILE	0	-0.050	-0.025	19.546	0.536	0.536	0.000	0.000	0.000	0.000
26	S	252	THR	0	-0.039	-0.032	17.072	-0.503	-0.503	0.000	0.000	0.000	0.000
27	S	253	TYR	0	0.020	-0.010	17.467	0.820	0.820	0.000	0.000	0.000	0.000
28	S	254	ASP	-1	-0.787	-0.883	16.908	17.134	17.134	0.000	0.000	0.000	0.000
29	S	255	ARG	1	0.903	0.964	18.662	-12.147	-12.147	0.000	0.000	0.000	0.000
30	S	256	LYS	1	0.942	0.929	21.588	-13.899	-13.899	0.000	0.000	0.000	0.000
31	S	257	ASP	-1	-0.858	-0.909	19.957	14.716	14.716	0.000	0.000	0.000	0.000
32	S	258	ILE	0	-0.018	-0.027	21.826	-0.626	-0.626	0.000	0.000	0.000	0.000
33	S	259	GLU	-1	-0.799	-0.898	23.839	10.772	10.772	0.000	0.000	0.000	0.000
34	S	260	GLU	-1	-0.857	-0.872	25.154	10.849	10.849	0.000	0.000	0.000	0.000
35	S	261	HIS	1	0.945	0.955	24.874	-11.541	-11.541	0.000	0.000	0.000	0.000
36	S	262	LEU	0	-0.064	-0.022	26.806	-0.416	-0.416	0.000	0.000	0.000	0.000
37	S	263	GLN	0	-0.071	-0.028	29.411	-0.595	-0.595	0.000	0.000	0.000	0.000
38	S	264	ARG	1	0.810	0.870	28.476	-10.966	-10.966	0.000	0.000	0.000	0.000
39	S	265	VAL	0	-0.095	-0.042	27.764	-0.070	-0.070	0.000	0.000	0.000	0.000
40	S	266	GLY	0	0.025	0.003	30.901	-0.131	-0.131	0.000	0.000	0.000	0.000
41	S	267	HIS	0	-0.059	-0.024	30.822	0.106	0.106	0.000	0.000	0.000	0.000
42	S	268	PHE	0	0.028	0.002	27.927	-0.102	-0.102	0.000	0.000	0.000	0.000
43	S	269	ASN	0	0.064	0.049	24.494	0.749	0.749	0.000	0.000	0.000	0.000
44	S	270	PRO	0	-0.017	0.010	22.708	-0.197	-0.197	0.000	0.000	0.000	0.000
45	S	271	VAL	0	0.092	0.030	20.181	0.152	0.152	0.000	0.000	0.000	0.000
46	S	272	THR	0	-0.028	-0.019	23.508	-0.203	-0.203	0.000	0.000	0.000	0.000
47	S	273	ARG	1	0.795	0.924	26.393	-11.019	-11.019	0.000	0.000	0.000	0.000
48	S	274	SER	0	0.038	-0.015	28.811	-0.376	-0.376	0.000	0.000	0.000	0.000
49	S	275	PRO	0	-0.021	-0.015	30.282	0.194	0.194	0.000	0.000	0.000	0.000
50	S	276	LEU	0	-0.051	0.005	26.805	0.222	0.222	0.000	0.000	0.000	0.000
51	S	277	THR	0	0.029	-0.030	31.377	0.016	0.016	0.000	0.000	0.000	0.000
52	S	278	GLN	0	0.122	0.096	29.657	0.475	0.475	0.000	0.000	0.000	0.000
53	S	279	GLU	-1	-0.925	-0.978	30.446	9.096	9.096	0.000	0.000	0.000	0.000
54	S	280	GLN	0	-0.003	0.012	30.801	0.129	0.129	0.000	0.000	0.000	0.000
55	S	281	LEU	0	-0.064	-0.020	25.260	0.261	0.261	0.000	0.000	0.000	0.000
56	S	282	ILE	0	0.049	-0.003	25.852	-0.274	-0.274	0.000	0.000	0.000	0.000
57	S	283	PRO	0	-0.013	0.004	23.545	0.541	0.541	0.000	0.000	0.000	0.000
58	S	284	ASN	0	0.031	0.012	18.915	-0.344	-0.344	0.000	0.000	0.000	0.000
59	S	285	LEU	0	0.005	-0.032	19.754	0.766	0.766	0.000	0.000	0.000	0.000
60	S	286	ALA	0	0.090	0.067	19.415	0.366	0.366	0.000	0.000	0.000	0.000
61	S	287	MET	0	-0.017	-0.015	12.446	0.712	0.712	0.000	0.000	0.000	0.000
62	S	288	LYS	1	0.838	0.870	15.024	-15.210	-15.210	0.000	0.000	0.000	0.000
63	S	289	GLU	-1	-0.944	-0.960	15.782	15.508	15.508	0.000	0.000	0.000	0.000
64	S	290	VAL	0	-0.026	-0.014	11.237	0.970	0.970	0.000	0.000	0.000	0.000
65	S	291	ILE	0	0.025	0.011	11.345	1.930	1.930	0.000	0.000	0.000	0.000
66	S	292	ASP	-1	-0.825	-0.889	11.632	18.912	18.912	0.000	0.000	0.000	0.000
67	S	293	ALA	0	-0.025	-0.005	12.769	1.002	1.002	0.000	0.000	0.000	0.000
68	S	294	PHE	0	0.037	0.019	4.055	0.714	0.913	-0.001	-0.038	-0.159	0.000
69	S	295	ILE	0	-0.046	-0.030	8.577	3.096	3.096	0.000	0.000	0.000	0.000
70	S	296	SER	0	-0.076	-0.014	10.120	0.545	0.545	0.000	0.000	0.000	0.000
71	S	297	GLH	0	-0.035	-0.045	6.888	-2.354	-2.354	0.000	0.000	0.000	0.000
72	S	298	ASN	0	-0.037	-0.022	4.980	2.282	2.467	-0.001	-0.003	-0.180	0.000
73	S	299	GLY	0	0.031	0.032	6.625	2.328	2.328	0.000	0.000	0.000	0.000
74	S	300	TRP	0	-0.056	-0.012	5.595	-3.301	-3.301	0.000	0.000	0.000	0.000

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