FMO DATABASE

FMODB ID: MV1JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-371624.375199
FMO2-HF: Nuclear repulsion	346041.295207
FMO2-HF: Total energy	-25583.079992
FMO2-MP2: Total energy	-25657.647213

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.
-3.589	-1.792	-0.005	-0.816	-0.975	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 : -0.024 / q_NPA : -0.037

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	-0.894	-0.952	3.858	-3.632	-1.835	-0.005	-0.816	-0.975	0.001
4	A	308	GLN	0	-0.034	-0.016	6.175	0.497	0.497	0.000	0.000	0.000	0.000
5	A	309	PRO	0	0.008	0.011	8.397	0.020	0.020	0.000	0.000	0.000	0.000
6	A	310	SER	0	0.017	0.010	8.119	0.125	0.125	0.000	0.000	0.000	0.000
7	A	311	CYS	0	-0.030	0.006	10.730	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	312	LYS	1	0.912	0.966	12.148	-0.179	-0.179	0.000	0.000	0.000	0.000
9	A	313	ALA	0	0.038	0.037	13.938	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	314	LEU	0	-0.073	-0.036	17.731	0.028	0.028	0.000	0.000	0.000	0.000
11	A	315	TYR	0	-0.020	-0.014	19.595	0.013	0.013	0.000	0.000	0.000	0.000
12	A	316	ASP	-1	-0.818	-0.899	22.122	0.058	0.058	0.000	0.000	0.000	0.000
13	A	317	PHE	0	-0.050	-0.029	23.534	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	318	GLU	-1	-0.807	-0.888	25.431	0.025	0.025	0.000	0.000	0.000	0.000
15	A	319	PRO	0	-0.046	0.008	27.186	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	320	GLU	-1	-0.922	-0.977	28.808	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	321	ASN	0	-0.126	-0.079	31.007	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	322	ASP	-1	-0.900	-0.959	30.223	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	323	GLY	0	-0.037	0.002	28.882	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	324	GLU	-1	-0.875	-0.930	26.249	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	325	LEU	0	-0.060	-0.024	19.267	0.009	0.009	0.000	0.000	0.000	0.000
22	A	326	GLY	0	0.014	0.010	22.901	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	327	PHE	0	-0.072	-0.047	20.125	0.004	0.004	0.000	0.000	0.000	0.000
24	A	328	ARG	1	0.732	0.823	21.020	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	329	GLU	-1	-0.922	-0.960	20.148	0.077	0.077	0.000	0.000	0.000	0.000
26	A	330	GLY	0	-0.053	-0.032	16.765	0.025	0.025	0.000	0.000	0.000	0.000
27	A	331	ASP	-1	-0.770	-0.894	15.597	0.139	0.139	0.000	0.000	0.000	0.000
28	A	332	LEU	0	-0.080	-0.046	9.200	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	333	ILE	0	-0.009	0.002	13.166	0.007	0.007	0.000	0.000	0.000	0.000
30	A	334	THR	0	-0.030	-0.017	12.471	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	335	LEU	0	-0.024	-0.010	13.004	0.044	0.044	0.000	0.000	0.000	0.000
32	A	336	THR	0	-0.084	-0.079	14.757	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	337	ASN	0	-0.049	-0.037	17.553	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	338	GLN	0	-0.045	-0.046	19.589	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	339	ILE	0	-0.074	-0.012	21.397	0.001	0.001	0.000	0.000	0.000	0.000
36	A	340	ASP	-1	-0.755	-0.886	24.845	-0.111	-0.111	0.000	0.000	0.000	0.000
37	A	341	GLU	-1	-0.946	-0.969	24.174	-0.152	-0.152	0.000	0.000	0.000	0.000
38	A	342	ASN	0	-0.113	-0.058	24.584	0.006	0.006	0.000	0.000	0.000	0.000
39	A	343	TRP	0	-0.008	0.013	23.802	0.008	0.008	0.000	0.000	0.000	0.000
40	A	344	TYR	0	0.027	0.003	16.821	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	345	GLU	-1	-0.827	-0.890	20.042	-0.155	-0.155	0.000	0.000	0.000	0.000
42	A	346	GLY	0	0.053	0.018	17.831	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	347	MET	0	-0.044	-0.029	16.845	0.011	0.011	0.000	0.000	0.000	0.000
44	A	348	LEU	0	0.014	0.017	16.149	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	349	HIS	0	-0.022	-0.012	16.882	0.000	0.000	0.000	0.000	0.000	0.000
46	A	350	GLY	0	-0.037	-0.015	18.284	0.004	0.004	0.000	0.000	0.000	0.000
47	A	351	GLN	0	-0.043	-0.009	19.993	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	352	SER	0	0.021	-0.015	20.503	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	353	GLY	0	0.028	0.026	22.147	0.014	0.014	0.000	0.000	0.000	0.000
50	A	354	PHE	0	-0.024	-0.021	22.211	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	355	PHE	0	0.027	0.008	17.173	0.014	0.014	0.000	0.000	0.000	0.000
52	A	356	PRO	0	0.045	0.030	22.565	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	357	LEU	0	0.009	-0.008	19.654	0.002	0.002	0.000	0.000	0.000	0.000
54	A	358	SER	0	-0.038	-0.021	20.380	0.002	0.002	0.000	0.000	0.000	0.000
55	A	359	TYR	0	0.009	0.006	21.848	0.011	0.011	0.000	0.000	0.000	0.000
56	A	360	VAL	0	-0.024	-0.004	16.351	0.015	0.015	0.000	0.000	0.000	0.000
57	A	361	GLN	0	-0.023	-0.009	12.910	0.011	0.011	0.000	0.000	0.000	0.000
58	A	362	VAL	0	0.002	-0.002	11.311	0.004	0.004	0.000	0.000	0.000	0.000
59	A	363	LEU	0	-0.082	-0.031	7.439	0.065	0.065	0.000	0.000	0.000	0.000
60	A	364	VAL	0	-0.023	-0.007	5.721	-0.125	-0.125	0.000	0.000	0.000	0.000
61	A	365	PRO	0	0.013	0.008	8.612	0.101	0.101	0.000	0.000	0.000	0.000
62	A	366	LEU	0	0.047	0.029	11.944	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	367	PRO	0	-0.046	-0.034	14.304	0.002	0.002	0.000	0.000	0.000	0.000
64	A	368	GLN	0	-0.002	0.017	16.092	0.051	0.051	0.000	0.000	0.000	0.000

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