FMO DATABASE

FMODB ID: 39JRL

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	OptH
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	-470839.516142
FMO2-HF: Nuclear repulsion	440505.139995
FMO2-HF: Total energy	-30334.376146
FMO2-MP2: Total energy	-30422.015287

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.
45.833	47.357	0.01	-0.49	-1.043	0.001

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 : -0.976 / q_NPA : -0.993

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	-0.041	0.013	3.842	-0.326	0.763	0.011	-0.439	-0.662	0.001
4	S	230	ASP	-1	-0.881	-0.982	4.412	25.245	25.300	0.000	-0.012	-0.042	0.000
5	S	231	TYR	0	-0.054	-0.050	7.569	-1.089	-1.089	0.000	0.000	0.000	0.000
6	S	232	LEU	0	0.013	0.025	7.234	-1.754	-1.754	0.000	0.000	0.000	0.000
7	S	233	CYS	0	-0.005	-0.019	8.254	-0.213	-0.213	0.000	0.000	0.000	0.000
8	S	234	GLY	0	-0.034	-0.004	11.380	-1.501	-1.501	0.000	0.000	0.000	0.000
9	S	235	LYS	1	0.923	0.943	14.401	-17.038	-17.038	0.000	0.000	0.000	0.000
10	S	236	ILE	0	0.022	0.003	16.540	-0.259	-0.259	0.000	0.000	0.000	0.000
11	S	237	SER	0	-0.002	-0.004	15.316	0.556	0.556	0.000	0.000	0.000	0.000
12	S	238	PHE	0	-0.054	-0.018	12.670	0.100	0.100	0.000	0.000	0.000	0.000
13	S	239	GLU	-1	-0.865	-0.902	10.805	22.700	22.700	0.000	0.000	0.000	0.000
14	S	240	LEU	0	-0.023	0.005	8.320	-0.808	-0.808	0.000	0.000	0.000	0.000
15	S	241	MET	0	-0.045	-0.011	11.000	-2.004	-2.004	0.000	0.000	0.000	0.000
16	S	242	ARG	1	0.851	0.904	13.122	-20.585	-20.585	0.000	0.000	0.000	0.000
17	S	243	GLU	-1	-0.949	-0.968	16.814	12.472	12.472	0.000	0.000	0.000	0.000
18	S	244	PRO	0	-0.019	-0.008	16.331	-0.624	-0.624	0.000	0.000	0.000	0.000
19	S	245	CYS	0	-0.061	-0.017	18.605	-0.731	-0.731	0.000	0.000	0.000	0.000
20	S	246	ILE	0	-0.013	0.013	20.652	0.543	0.543	0.000	0.000	0.000	0.000
21	S	247	THR	0	-0.014	0.029	22.518	-0.616	-0.616	0.000	0.000	0.000	0.000
22	S	248	PRO	0	0.098	0.056	25.169	0.219	0.219	0.000	0.000	0.000	0.000
23	S	249	SER	0	-0.065	-0.063	25.627	-0.028	-0.028	0.000	0.000	0.000	0.000
24	S	250	GLY	0	0.042	0.015	23.613	0.137	0.137	0.000	0.000	0.000	0.000
25	S	251	ILE	0	-0.085	-0.057	19.373	0.568	0.568	0.000	0.000	0.000	0.000
26	S	252	THR	0	-0.053	-0.040	17.050	-0.315	-0.315	0.000	0.000	0.000	0.000
27	S	253	TYR	0	0.045	0.012	17.461	0.736	0.736	0.000	0.000	0.000	0.000
28	S	254	ASP	-1	-0.829	-0.903	16.717	17.042	17.042	0.000	0.000	0.000	0.000
29	S	255	ARG	1	1.017	1.011	18.655	-12.144	-12.144	0.000	0.000	0.000	0.000
30	S	256	LYS	1	1.002	0.975	21.641	-13.702	-13.702	0.000	0.000	0.000	0.000
31	S	257	ASP	-1	-0.783	-0.877	19.765	14.291	14.291	0.000	0.000	0.000	0.000
32	S	258	ILE	0	-0.035	-0.030	21.864	-0.558	-0.558	0.000	0.000	0.000	0.000
33	S	259	GLU	-1	-0.832	-0.920	23.838	10.510	10.510	0.000	0.000	0.000	0.000
34	S	260	GLU	-1	-0.990	-0.975	24.978	11.397	11.397	0.000	0.000	0.000	0.000
35	S	261	HIS	1	0.955	0.944	24.969	-11.604	-11.604	0.000	0.000	0.000	0.000
36	S	262	LEU	0	-0.079	-0.018	26.810	-0.403	-0.403	0.000	0.000	0.000	0.000
37	S	263	GLN	0	-0.064	-0.012	28.690	-0.524	-0.524	0.000	0.000	0.000	0.000
38	S	264	ARG	1	0.953	0.936	29.133	-10.786	-10.786	0.000	0.000	0.000	0.000
39	S	265	VAL	0	-0.162	-0.044	28.077	-0.077	-0.077	0.000	0.000	0.000	0.000
40	S	266	GLY	0	0.033	0.000	30.909	-0.123	-0.123	0.000	0.000	0.000	0.000
41	S	267	HIS	0	-0.074	-0.037	30.826	0.117	0.117	0.000	0.000	0.000	0.000
42	S	268	PHE	0	0.052	0.018	28.148	-0.112	-0.112	0.000	0.000	0.000	0.000
43	S	269	ASN	0	0.065	0.059	24.264	0.682	0.682	0.000	0.000	0.000	0.000
44	S	270	PRO	0	0.007	-0.005	22.781	-0.172	-0.172	0.000	0.000	0.000	0.000
45	S	271	VAL	0	0.068	0.033	20.277	0.157	0.157	0.000	0.000	0.000	0.000
46	S	272	THR	0	-0.030	-0.004	23.514	-0.315	-0.315	0.000	0.000	0.000	0.000
47	S	273	ARG	1	0.795	0.909	26.397	-10.822	-10.822	0.000	0.000	0.000	0.000
48	S	274	SER	0	0.006	-0.021	28.877	-0.374	-0.374	0.000	0.000	0.000	0.000
49	S	275	PRO	0	0.042	0.015	30.283	0.185	0.185	0.000	0.000	0.000	0.000
50	S	276	LEU	0	-0.099	-0.014	26.818	0.242	0.242	0.000	0.000	0.000	0.000
51	S	277	THR	0	0.038	-0.034	31.375	0.044	0.044	0.000	0.000	0.000	0.000
52	S	278	GLN	0	0.110	0.085	29.556	0.513	0.513	0.000	0.000	0.000	0.000
53	S	279	GLU	-1	-0.913	-0.965	30.436	8.895	8.895	0.000	0.000	0.000	0.000
54	S	280	GLN	0	0.010	0.027	30.674	-0.008	-0.008	0.000	0.000	0.000	0.000
55	S	281	LEU	0	-0.053	-0.025	25.011	0.249	0.249	0.000	0.000	0.000	0.000
56	S	282	ILE	0	0.051	-0.001	25.754	-0.273	-0.273	0.000	0.000	0.000	0.000
57	S	283	PRO	0	-0.014	-0.006	23.588	0.533	0.533	0.000	0.000	0.000	0.000
58	S	284	ASN	0	0.045	0.026	18.593	-0.238	-0.238	0.000	0.000	0.000	0.000
59	S	285	LEU	0	0.019	-0.034	19.732	0.732	0.732	0.000	0.000	0.000	0.000
60	S	286	ALA	0	0.096	0.069	19.354	0.329	0.329	0.000	0.000	0.000	0.000
61	S	287	MET	0	-0.077	-0.043	12.938	0.906	0.906	0.000	0.000	0.000	0.000
62	S	288	LYS	1	0.914	0.941	14.995	-15.054	-15.054	0.000	0.000	0.000	0.000
63	S	289	GLU	-1	-0.917	-0.954	15.706	15.241	15.241	0.000	0.000	0.000	0.000
64	S	290	VAL	0	-0.031	-0.010	11.034	0.840	0.840	0.000	0.000	0.000	0.000
65	S	291	ILE	0	-0.002	0.002	11.275	1.813	1.813	0.000	0.000	0.000	0.000
66	S	292	ASP	-1	-0.831	-0.924	11.523	18.866	18.866	0.000	0.000	0.000	0.000
67	S	293	ALA	0	-0.053	-0.019	12.493	0.922	0.922	0.000	0.000	0.000	0.000
68	S	294	PHE	0	0.022	0.016	3.956	0.789	0.988	0.000	-0.036	-0.163	0.000
69	S	295	ILE	0	-0.034	-0.011	8.697	2.984	2.984	0.000	0.000	0.000	0.000
70	S	296	SER	0	-0.094	-0.048	10.256	0.631	0.631	0.000	0.000	0.000	0.000
71	S	297	GLH	0	-0.063	-0.054	7.262	-1.607	-1.607	0.000	0.000	0.000	0.000
72	S	298	ASN	0	0.001	0.007	4.893	0.495	0.676	-0.001	-0.003	-0.176	0.000
73	S	299	GLY	0	0.033	0.035	6.547	2.540	2.540	0.000	0.000	0.000	0.000
74	S	300	TRP	0	-0.068	-0.018	5.716	-2.601	-2.601	0.000	0.000	0.000	0.000

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