FMO DATABASE

FMODB ID: 3JKGL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-305693.173778
FMO2-HF: Nuclear repulsion	277463.609125
FMO2-HF: Total energy	-28229.564652
FMO2-MP2: Total energy	-28311.591682

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.
-10.449	-8.986	7.663	-2.984	-6.142	-0.014

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 : 0.047 / q_NPA : 0.005

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	287	SER	0	0.030	0.003	3.775	-2.583	-0.901	0.007	-0.647	-1.042	0.002
4	A	288	HIS	0	-0.022	0.008	3.283	-0.691	0.152	0.031	-0.218	-0.656	0.000
5	A	289	MET	0	0.023	0.014	2.556	-6.716	-7.977	7.626	-2.098	-4.267	-0.016
6	A	290	LYS	1	0.809	0.880	5.063	0.759	0.958	-0.001	-0.021	-0.177	0.000
7	A	291	LEU	0	0.006	0.015	8.040	0.070	0.070	0.000	0.000	0.000	0.000
8	A	292	GLN	0	0.071	0.033	5.796	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	293	GLU	-1	-0.855	-0.900	8.235	-1.491	-1.491	0.000	0.000	0.000	0.000
10	A	294	VAL	0	0.008	0.000	10.087	0.158	0.158	0.000	0.000	0.000	0.000
11	A	295	GLU	-1	-0.914	-0.965	11.983	-0.211	-0.211	0.000	0.000	0.000	0.000
12	A	296	ILE	0	-0.034	-0.016	10.557	0.067	0.067	0.000	0.000	0.000	0.000
13	A	297	ARG	1	0.831	0.892	14.334	0.596	0.596	0.000	0.000	0.000	0.000
14	A	298	ASN	0	0.006	0.000	16.383	0.055	0.055	0.000	0.000	0.000	0.000
15	A	299	LYS	1	0.990	1.001	17.768	0.393	0.393	0.000	0.000	0.000	0.000
16	A	300	ASP	-1	-0.861	-0.912	18.572	-0.506	-0.506	0.000	0.000	0.000	0.000
17	A	301	LEU	0	-0.031	-0.020	20.040	0.037	0.037	0.000	0.000	0.000	0.000
18	A	302	GLU	-1	-0.914	-0.955	22.109	-0.215	-0.215	0.000	0.000	0.000	0.000
19	A	303	GLY	0	-0.022	-0.005	23.439	0.026	0.026	0.000	0.000	0.000	0.000
20	A	304	GLN	0	-0.023	-0.021	21.585	0.038	0.038	0.000	0.000	0.000	0.000
21	A	305	LEU	0	0.002	0.002	25.868	0.017	0.017	0.000	0.000	0.000	0.000
22	A	306	SER	0	0.059	0.041	28.044	0.017	0.017	0.000	0.000	0.000	0.000
23	A	307	GLU	-1	-0.856	-0.900	29.249	-0.238	-0.238	0.000	0.000	0.000	0.000
24	A	308	MET	0	-0.059	-0.039	27.608	0.015	0.015	0.000	0.000	0.000	0.000
25	A	309	GLU	-1	-0.902	-0.949	31.093	-0.152	-0.152	0.000	0.000	0.000	0.000
26	A	310	GLN	0	-0.035	-0.024	32.336	0.018	0.018	0.000	0.000	0.000	0.000
27	A	311	ARG	1	0.799	0.880	31.227	0.220	0.220	0.000	0.000	0.000	0.000
28	A	312	LEU	0	-0.030	-0.009	36.450	0.007	0.007	0.000	0.000	0.000	0.000
29	A	313	GLU	-1	-0.904	-0.948	38.285	-0.098	-0.098	0.000	0.000	0.000	0.000
30	A	314	LYS	1	0.858	0.910	39.850	0.117	0.117	0.000	0.000	0.000	0.000
31	A	315	SER	0	-0.003	0.005	41.010	0.006	0.006	0.000	0.000	0.000	0.000
32	A	316	GLN	0	0.001	-0.017	41.559	0.005	0.005	0.000	0.000	0.000	0.000
33	A	317	SER	0	0.005	0.012	44.314	0.005	0.005	0.000	0.000	0.000	0.000
34	A	318	GLU	-1	-0.860	-0.922	44.332	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	319	GLN	0	0.025	0.027	46.724	0.008	0.008	0.000	0.000	0.000	0.000
36	A	320	ASP	-1	-0.852	-0.931	48.512	-0.075	-0.075	0.000	0.000	0.000	0.000
37	A	321	ALA	0	-0.013	0.010	50.211	0.005	0.005	0.000	0.000	0.000	0.000
38	A	322	PHE	0	-0.013	-0.005	51.345	0.004	0.004	0.000	0.000	0.000	0.000
39	A	323	ARG	1	0.909	0.933	50.225	0.082	0.082	0.000	0.000	0.000	0.000
40	A	324	SER	0	-0.010	-0.010	54.269	0.004	0.004	0.000	0.000	0.000	0.000
41	A	325	ASN	0	-0.062	-0.032	55.404	0.005	0.005	0.000	0.000	0.000	0.000
42	A	326	LEU	0	-0.009	-0.003	55.226	0.002	0.002	0.000	0.000	0.000	0.000
43	A	327	LYS	1	0.880	0.945	58.319	0.053	0.053	0.000	0.000	0.000	0.000
44	A	328	THR	0	-0.004	-0.005	60.436	0.003	0.003	0.000	0.000	0.000	0.000
45	A	329	LEU	0	-0.025	-0.012	61.316	0.002	0.002	0.000	0.000	0.000	0.000
46	A	330	LEU	0	0.018	0.007	62.800	0.001	0.001	0.000	0.000	0.000	0.000
47	A	331	GLU	-1	-0.863	-0.940	63.863	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	332	ILE	0	-0.050	-0.018	65.838	0.002	0.002	0.000	0.000	0.000	0.000
49	A	333	LEU	0	-0.042	-0.016	66.096	0.001	0.001	0.000	0.000	0.000	0.000
50	A	334	ASP	-1	-0.851	-0.935	68.729	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	335	GLY	0	-0.004	0.003	70.648	0.002	0.002	0.000	0.000	0.000	0.000
52	A	336	LYS	1	0.776	0.858	71.872	0.042	0.042	0.000	0.000	0.000	0.000
53	A	337	ILE	0	0.010	0.009	70.238	0.001	0.001	0.000	0.000	0.000	0.000
54	A	338	PHE	0	-0.015	0.019	74.304	0.001	0.001	0.000	0.000	0.000	0.000
55	A	339	GLU	-1	-0.751	-0.860	76.244	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	340	LEU	0	-0.028	-0.018	75.027	0.001	0.001	0.000	0.000	0.000	0.000
57	A	341	THR	0	-0.063	-0.038	77.686	0.001	0.001	0.000	0.000	0.000	0.000
58	A	342	GLU	-1	-0.897	-0.959	80.225	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	343	LEU	0	-0.043	-0.006	81.405	0.001	0.001	0.000	0.000	0.000	0.000
60	A	344	ARG	1	0.876	0.925	81.135	0.033	0.033	0.000	0.000	0.000	0.000
61	A	345	ASP	-1	-0.791	-0.883	84.125	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	346	ASN	0	-0.049	-0.033	86.090	0.002	0.002	0.000	0.000	0.000	0.000
63	A	347	LEU	0	-0.015	0.004	86.327	0.001	0.001	0.000	0.000	0.000	0.000
64	A	348	ALA	0	-0.016	-0.022	88.131	0.001	0.001	0.000	0.000	0.000	0.000
65	A	349	LYS	1	0.844	0.904	88.450	0.028	0.028	0.000	0.000	0.000	0.000
66	A	350	LEU	0	-0.039	-0.007	92.000	0.001	0.001	0.000	0.000	0.000	0.000
67	A	351	LEU	0	-0.073	-0.030	90.738	0.000	0.000	0.000	0.000	0.000	0.000
68	A	352	GLU	-1	-0.995	-0.981	94.527	-0.023	-0.023	0.000	0.000	0.000	0.000

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