FMO DATABASE

FMODB ID: LZ399

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:

Apendix: None

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	64
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-371986.741648
FMO2-HF: Nuclear repulsion	346403.944936
FMO2-HF: Total energy	-25582.796712
FMO2-MP2: Total energy	-25657.380939

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.
-3.908	-2.288	-0.013	-0.624	-0.984	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 : -0.039 / q_NPA : -0.045

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	307	ASP	-1	-0.903	-0.944	3.773	-3.950	-2.330	-0.013	-0.624	-0.984	0.001
4	A	308	GLN	0	-0.025	-0.009	6.024	0.584	0.584	0.000	0.000	0.000	0.000
5	A	309	PRO	0	-0.010	-0.011	8.423	0.007	0.007	0.000	0.000	0.000	0.000
6	A	310	SER	0	0.030	0.020	7.994	0.172	0.172	0.000	0.000	0.000	0.000
7	A	311	CYS	0	-0.010	0.014	10.795	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	312	LYS	1	0.936	0.972	12.012	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	313	ALA	0	0.044	0.033	13.829	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	314	LEU	0	-0.068	-0.039	17.570	0.025	0.025	0.000	0.000	0.000	0.000
11	A	315	TYR	0	-0.027	-0.013	19.586	0.015	0.015	0.000	0.000	0.000	0.000
12	A	316	ASP	-1	-0.859	-0.929	22.160	0.028	0.028	0.000	0.000	0.000	0.000
13	A	317	PHE	0	-0.027	-0.024	23.642	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	318	GLU	-1	-0.893	-0.957	25.375	0.007	0.007	0.000	0.000	0.000	0.000
15	A	319	PRO	0	-0.030	0.004	27.203	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	320	GLU	-1	-0.900	-0.972	28.980	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	321	ASN	0	-0.100	-0.057	31.189	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	322	ASP	-1	-0.898	-0.961	30.367	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	323	GLY	0	-0.059	-0.014	29.155	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	324	GLU	-1	-0.893	-0.927	26.536	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	325	LEU	0	-0.041	-0.014	19.579	0.009	0.009	0.000	0.000	0.000	0.000
22	A	326	GLY	0	0.005	0.004	23.486	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	327	PHE	0	-0.065	-0.056	19.847	0.000	0.000	0.000	0.000	0.000	0.000
24	A	328	ARG	1	0.833	0.927	20.794	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	329	GLU	-1	-0.913	-0.954	19.706	0.039	0.039	0.000	0.000	0.000	0.000
26	A	330	GLY	0	-0.075	-0.044	16.495	0.023	0.023	0.000	0.000	0.000	0.000
27	A	331	ASP	-1	-0.841	-0.922	15.162	0.106	0.106	0.000	0.000	0.000	0.000
28	A	332	LEU	0	-0.088	-0.051	9.841	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	333	ILE	0	-0.001	0.013	12.928	0.018	0.018	0.000	0.000	0.000	0.000
30	A	334	THR	0	-0.032	-0.023	12.592	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	335	LEU	0	-0.021	-0.013	12.991	0.043	0.043	0.000	0.000	0.000	0.000
32	A	336	THR	0	-0.025	-0.038	14.745	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	337	ASN	0	0.009	0.003	17.480	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	338	GLN	0	-0.041	-0.026	19.709	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	339	ILE	0	-0.073	-0.013	21.244	0.002	0.002	0.000	0.000	0.000	0.000
36	A	340	ASP	-1	-0.802	-0.922	24.810	-0.133	-0.133	0.000	0.000	0.000	0.000
37	A	341	GLU	-1	-0.960	-0.980	24.201	-0.169	-0.169	0.000	0.000	0.000	0.000
38	A	342	ASN	0	-0.065	-0.033	24.440	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	343	TRP	0	-0.011	0.025	24.057	0.008	0.008	0.000	0.000	0.000	0.000
40	A	344	TYR	0	0.027	0.002	17.245	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	345	GLU	-1	-0.927	-0.961	20.416	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	346	GLY	0	0.029	-0.002	17.924	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	347	MET	0	-0.053	-0.030	16.721	0.018	0.018	0.000	0.000	0.000	0.000
44	A	348	LEU	0	0.026	0.012	16.266	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	349	HIS	0	-0.003	0.000	17.098	0.014	0.014	0.000	0.000	0.000	0.000
46	A	350	GLY	0	-0.041	-0.020	18.049	0.005	0.005	0.000	0.000	0.000	0.000
47	A	351	GLN	0	-0.021	0.003	19.701	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	352	SER	0	0.005	-0.017	20.628	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	353	GLY	0	0.057	0.037	22.229	0.014	0.014	0.000	0.000	0.000	0.000
50	A	354	PHE	0	-0.033	-0.026	22.411	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	355	PHE	0	0.014	0.009	17.557	0.013	0.013	0.000	0.000	0.000	0.000
52	A	356	PRO	0	0.046	0.030	22.928	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	357	LEU	0	-0.006	-0.023	19.900	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	358	SER	0	-0.051	-0.021	20.545	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	359	TYR	0	0.020	0.011	21.860	0.009	0.009	0.000	0.000	0.000	0.000
56	A	360	VAL	0	-0.007	0.008	16.452	0.015	0.015	0.000	0.000	0.000	0.000
57	A	361	GLN	0	-0.027	-0.003	13.663	0.014	0.014	0.000	0.000	0.000	0.000
58	A	362	VAL	0	-0.015	-0.010	11.746	0.002	0.002	0.000	0.000	0.000	0.000
59	A	363	LEU	0	-0.081	-0.032	7.522	0.057	0.057	0.000	0.000	0.000	0.000
60	A	364	VAL	0	-0.034	-0.006	5.716	-0.125	-0.125	0.000	0.000	0.000	0.000
61	A	365	PRO	0	0.015	0.008	8.692	0.125	0.125	0.000	0.000	0.000	0.000
62	A	366	LEU	0	0.035	0.016	11.823	-0.121	-0.121	0.000	0.000	0.000	0.000
63	A	367	PRO	0	-0.029	-0.015	14.070	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	368	GLN	0	0.008	0.012	15.828	0.028	0.028	0.000	0.000	0.000	0.000

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