FMO DATABASE

FMODB ID: JQ4K9

Calculation Name: 3CVE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CVE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Z214

Base Structure: X-ray

Registration Date: 2023-09-22

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	68
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-305313.492624
FMO2-HF: Nuclear repulsion	277084.181133
FMO2-HF: Total energy	-28229.311491
FMO2-MP2: Total energy	-28311.418146

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:285:HIS)

Summations of interaction energy for fragment #1(A:285:HIS)

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.
-10.192	-4.543	1.507	-2.315	-4.841	-0.001

Interaction energy analysis for fragmet #1(A:285:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.015

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	287	SER	0	0.023	-0.004	3.398	-2.887	-0.937	0.006	-0.794	-1.162	0.003
4	A	288	HIS	0	-0.017	0.010	2.668	-1.131	0.104	0.428	-0.469	-1.194	0.000
5	A	289	MET	0	0.022	0.004	3.182	-5.735	-3.448	1.074	-1.038	-2.323	-0.004
6	A	290	LYS	1	0.873	0.928	5.221	0.660	0.837	-0.001	-0.014	-0.162	0.000
7	A	291	LEU	0	0.009	0.012	7.723	0.014	0.014	0.000	0.000	0.000	0.000
8	A	292	GLN	0	0.055	0.025	5.612	0.073	0.073	0.000	0.000	0.000	0.000
9	A	293	GLU	-1	-0.887	-0.927	8.754	-1.566	-1.566	0.000	0.000	0.000	0.000
10	A	294	VAL	0	-0.025	-0.025	10.468	0.119	0.119	0.000	0.000	0.000	0.000
11	A	295	GLU	-1	-0.907	-0.954	12.307	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	296	ILE	0	-0.025	-0.014	10.584	0.043	0.043	0.000	0.000	0.000	0.000
13	A	297	ARG	1	0.861	0.925	14.391	0.537	0.537	0.000	0.000	0.000	0.000
14	A	298	ASN	0	0.017	-0.004	16.587	0.028	0.028	0.000	0.000	0.000	0.000
15	A	299	LYS	1	0.993	1.013	17.852	0.343	0.343	0.000	0.000	0.000	0.000
16	A	300	ASP	-1	-0.876	-0.924	18.718	-0.444	-0.444	0.000	0.000	0.000	0.000
17	A	301	LEU	0	-0.020	-0.019	20.391	0.028	0.028	0.000	0.000	0.000	0.000
18	A	302	GLU	-1	-0.905	-0.945	22.268	-0.156	-0.156	0.000	0.000	0.000	0.000
19	A	303	GLY	0	-0.031	-0.011	23.617	0.023	0.023	0.000	0.000	0.000	0.000
20	A	304	GLN	0	-0.053	-0.053	22.392	0.033	0.033	0.000	0.000	0.000	0.000
21	A	305	LEU	0	0.008	0.008	26.127	0.013	0.013	0.000	0.000	0.000	0.000
22	A	306	SER	0	0.040	0.026	28.239	0.017	0.017	0.000	0.000	0.000	0.000
23	A	307	GLU	-1	-0.861	-0.903	29.478	-0.214	-0.214	0.000	0.000	0.000	0.000
24	A	308	MET	0	-0.047	-0.033	28.130	0.013	0.013	0.000	0.000	0.000	0.000
25	A	309	GLU	-1	-0.904	-0.949	31.564	-0.124	-0.124	0.000	0.000	0.000	0.000
26	A	310	GLN	0	-0.027	-0.012	32.487	0.015	0.015	0.000	0.000	0.000	0.000
27	A	311	ARG	1	0.794	0.875	31.771	0.197	0.197	0.000	0.000	0.000	0.000
28	A	312	LEU	0	-0.037	-0.016	36.751	0.006	0.006	0.000	0.000	0.000	0.000
29	A	313	GLU	-1	-0.895	-0.942	38.460	-0.080	-0.080	0.000	0.000	0.000	0.000
30	A	314	LYS	1	0.846	0.902	40.030	0.102	0.102	0.000	0.000	0.000	0.000
31	A	315	SER	0	-0.018	-0.004	41.224	0.005	0.005	0.000	0.000	0.000	0.000
32	A	316	GLN	0	0.024	-0.007	42.069	0.005	0.005	0.000	0.000	0.000	0.000
33	A	317	SER	0	0.007	0.022	44.482	0.005	0.005	0.000	0.000	0.000	0.000
34	A	318	GLU	-1	-0.853	-0.912	44.888	-0.096	-0.096	0.000	0.000	0.000	0.000
35	A	319	GLN	0	0.008	0.011	47.131	0.007	0.007	0.000	0.000	0.000	0.000
36	A	320	ASP	-1	-0.869	-0.936	48.781	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	321	ALA	0	-0.003	0.005	50.559	0.004	0.004	0.000	0.000	0.000	0.000
38	A	322	PHE	0	-0.018	0.000	51.744	0.003	0.003	0.000	0.000	0.000	0.000
39	A	323	ARG	1	0.917	0.937	50.727	0.073	0.073	0.000	0.000	0.000	0.000
40	A	324	SER	0	-0.037	-0.022	54.576	0.004	0.004	0.000	0.000	0.000	0.000
41	A	325	ASN	0	-0.043	-0.037	55.378	0.004	0.004	0.000	0.000	0.000	0.000
42	A	326	LEU	0	-0.022	-0.009	55.917	0.002	0.002	0.000	0.000	0.000	0.000
43	A	327	LYS	1	0.962	0.981	58.248	0.049	0.049	0.000	0.000	0.000	0.000
44	A	328	THR	0	0.007	0.015	61.090	0.002	0.002	0.000	0.000	0.000	0.000
45	A	329	LEU	0	-0.008	-0.001	61.883	0.001	0.001	0.000	0.000	0.000	0.000
46	A	330	LEU	0	-0.013	-0.006	63.111	0.001	0.001	0.000	0.000	0.000	0.000
47	A	331	GLU	-1	-0.894	-0.945	65.088	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	332	ILE	0	-0.066	-0.033	66.049	0.001	0.001	0.000	0.000	0.000	0.000
49	A	333	LEU	0	-0.042	-0.026	66.847	0.001	0.001	0.000	0.000	0.000	0.000
50	A	334	ASP	-1	-0.875	-0.942	69.214	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	335	GLY	0	0.004	0.012	71.171	0.001	0.001	0.000	0.000	0.000	0.000
52	A	336	LYS	1	0.771	0.864	72.219	0.037	0.037	0.000	0.000	0.000	0.000
53	A	337	ILE	0	0.035	0.015	70.935	0.001	0.001	0.000	0.000	0.000	0.000
54	A	338	PHE	0	-0.014	0.015	75.012	0.001	0.001	0.000	0.000	0.000	0.000
55	A	339	GLU	-1	-0.769	-0.874	76.452	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	340	LEU	0	-0.037	-0.024	75.706	0.001	0.001	0.000	0.000	0.000	0.000
57	A	341	THR	0	-0.065	-0.036	78.423	0.001	0.001	0.000	0.000	0.000	0.000
58	A	342	GLU	-1	-0.894	-0.952	80.951	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	343	LEU	0	-0.032	-0.002	82.283	0.001	0.001	0.000	0.000	0.000	0.000
60	A	344	ARG	1	0.874	0.924	81.911	0.030	0.030	0.000	0.000	0.000	0.000
61	A	345	ASP	-1	-0.822	-0.908	84.839	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	346	ASN	0	-0.022	-0.021	86.975	0.002	0.002	0.000	0.000	0.000	0.000
63	A	347	LEU	0	-0.030	0.002	87.200	0.001	0.001	0.000	0.000	0.000	0.000
64	A	348	ALA	0	-0.022	-0.028	88.882	0.000	0.000	0.000	0.000	0.000	0.000
65	A	349	LYS	1	0.868	0.920	88.781	0.025	0.025	0.000	0.000	0.000	0.000
66	A	350	LEU	0	-0.037	0.003	92.759	0.001	0.001	0.000	0.000	0.000	0.000
67	A	351	LEU	0	-0.067	-0.032	91.345	0.000	0.000	0.000	0.000	0.000	0.000
68	A	352	GLU	-1	-1.007	-0.986	95.137	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:285:HIS)