FMO DATABASE

FMODB ID: 94VK2

Calculation Name: 3C0C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C0C

Chain ID: A

ChEMBL ID:

UniProt ID: O35964

Base Structure: X-ray

Registration Date: 2023-09-19

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	64
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-372267.607859
FMO2-HF: Nuclear repulsion	346684.624093
FMO2-HF: Total energy	-25582.983765
FMO2-MP2: Total energy	-25657.569977

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(A:305:PRO)

Summations of interaction energy for fragment #1(A:305:PRO)

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.
-4.106	-2.346	-0.014	-0.697	-1.049	0.001

Interaction energy analysis for fragmet #1(A:305:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.043

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	A	307	ASP	-1	-0.905	-0.946	3.773	-4.081	-2.321	-0.014	-0.697	-1.049	0.001
4	A	308	GLN	0	-0.032	-0.016	6.086	0.595	0.595	0.000	0.000	0.000	0.000
5	A	309	PRO	0	0.010	-0.001	8.399	0.001	0.001	0.000	0.000	0.000	0.000
6	A	310	SER	0	0.023	0.016	8.084	0.143	0.143	0.000	0.000	0.000	0.000
7	A	311	CYS	0	-0.032	0.007	10.722	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	312	LYS	1	0.913	0.966	11.914	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	313	ALA	0	0.040	0.033	13.688	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	314	LEU	0	-0.071	-0.039	17.420	0.025	0.025	0.000	0.000	0.000	0.000
11	A	315	TYR	0	-0.014	-0.013	19.451	0.015	0.015	0.000	0.000	0.000	0.000
12	A	316	ASP	-1	-0.815	-0.892	22.000	0.020	0.020	0.000	0.000	0.000	0.000
13	A	317	PHE	0	-0.029	-0.021	23.462	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	318	GLU	-1	-0.820	-0.901	25.217	0.003	0.003	0.000	0.000	0.000	0.000
15	A	319	PRO	0	-0.039	-0.004	27.030	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	320	GLU	-1	-0.917	-0.974	28.831	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	321	ASN	0	-0.129	-0.074	31.060	0.000	0.000	0.000	0.000	0.000	0.000
18	A	322	ASP	-1	-0.906	-0.965	30.233	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	323	GLY	0	-0.039	-0.001	29.054	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	324	GLU	-1	-0.868	-0.923	26.408	-0.075	-0.075	0.000	0.000	0.000	0.000
21	A	325	LEU	0	-0.047	-0.013	19.511	0.009	0.009	0.000	0.000	0.000	0.000
22	A	326	GLY	0	0.004	0.003	23.343	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	327	PHE	0	-0.063	-0.048	19.700	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	328	ARG	1	0.736	0.839	20.597	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	329	GLU	-1	-0.934	-0.962	19.511	0.025	0.025	0.000	0.000	0.000	0.000
26	A	330	GLY	0	-0.066	-0.047	16.309	0.024	0.024	0.000	0.000	0.000	0.000
27	A	331	ASP	-1	-0.829	-0.916	14.953	0.091	0.091	0.000	0.000	0.000	0.000
28	A	332	LEU	0	-0.081	-0.048	9.182	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	333	ILE	0	-0.003	0.009	12.735	0.020	0.020	0.000	0.000	0.000	0.000
30	A	334	THR	0	-0.023	-0.014	12.478	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	335	LEU	0	-0.036	-0.019	12.920	0.043	0.043	0.000	0.000	0.000	0.000
32	A	336	THR	0	-0.020	-0.035	14.713	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	337	ASN	0	-0.016	-0.006	17.452	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	338	GLN	0	-0.043	-0.028	19.684	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	339	ILE	0	-0.077	-0.014	21.256	0.004	0.004	0.000	0.000	0.000	0.000
36	A	340	ASP	-1	-0.766	-0.905	24.815	-0.139	-0.139	0.000	0.000	0.000	0.000
37	A	341	GLU	-1	-0.949	-0.968	24.215	-0.179	-0.179	0.000	0.000	0.000	0.000
38	A	342	ASN	0	-0.109	-0.057	24.451	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	343	TRP	0	0.001	0.026	23.994	0.008	0.008	0.000	0.000	0.000	0.000
40	A	344	TYR	0	0.026	0.000	17.110	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	345	GLU	-1	-0.899	-0.953	20.400	-0.149	-0.149	0.000	0.000	0.000	0.000
42	A	346	GLY	0	0.045	0.004	17.832	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	347	MET	0	-0.054	-0.034	16.840	0.018	0.018	0.000	0.000	0.000	0.000
44	A	348	LEU	0	0.013	0.011	16.274	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	349	HIS	0	0.010	0.000	17.109	0.011	0.011	0.000	0.000	0.000	0.000
46	A	350	GLY	0	-0.041	-0.023	18.056	0.006	0.006	0.000	0.000	0.000	0.000
47	A	351	GLN	0	-0.027	0.007	19.697	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	352	SER	0	0.026	-0.011	20.644	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	353	GLY	0	0.045	0.032	22.114	0.015	0.015	0.000	0.000	0.000	0.000
50	A	354	PHE	0	-0.042	-0.031	22.317	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	355	PHE	0	0.018	0.010	17.432	0.013	0.013	0.000	0.000	0.000	0.000
52	A	356	PRO	0	0.042	0.027	22.858	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	357	LEU	0	0.004	-0.014	19.786	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	358	SER	0	-0.040	-0.019	20.491	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	359	TYR	0	0.000	0.003	21.759	0.009	0.009	0.000	0.000	0.000	0.000
56	A	360	VAL	0	-0.010	0.006	16.412	0.014	0.014	0.000	0.000	0.000	0.000
57	A	361	GLN	0	-0.026	-0.009	13.352	0.018	0.018	0.000	0.000	0.000	0.000
58	A	362	VAL	0	0.001	-0.001	11.716	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	363	LEU	0	-0.077	-0.026	7.536	0.053	0.053	0.000	0.000	0.000	0.000
60	A	364	VAL	0	-0.025	0.000	5.784	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	365	PRO	0	0.019	0.005	8.735	0.126	0.126	0.000	0.000	0.000	0.000
62	A	366	LEU	0	0.024	0.017	11.794	-0.117	-0.117	0.000	0.000	0.000	0.000
63	A	367	PRO	0	-0.028	-0.016	14.204	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	368	GLN	0	0.009	0.013	15.850	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:305:PRO)