FMO DATABASE

FMODB ID: NNZ6Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-305170.659531
FMO2-HF: Nuclear repulsion	276941.908729
FMO2-HF: Total energy	-28228.750802
FMO2-MP2: Total energy	-28310.856222

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.
-10.969	-5.36	0.902	-2.205	-4.306	0.005

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 : 0.060 / q_NPA : 0.017

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	0.012	-0.009	3.488	-3.345	-1.319	0.000	-0.856	-1.170	0.003
4	A	288	HIS	0	-0.006	0.020	2.615	-1.674	-0.415	0.502	-0.510	-1.252	0.000
5	A	289	MET	0	0.020	0.002	3.183	-4.477	-2.313	0.401	-0.824	-1.740	0.002
6	A	290	LYS	1	0.969	0.993	5.030	-0.493	-0.333	-0.001	-0.015	-0.144	0.000
7	A	291	LEU	0	0.004	0.003	7.698	-0.136	-0.136	0.000	0.000	0.000	0.000
8	A	292	GLN	0	0.046	0.018	5.945	0.134	0.134	0.000	0.000	0.000	0.000
9	A	293	GLU	-1	-0.968	-0.972	8.690	-1.382	-1.382	0.000	0.000	0.000	0.000
10	A	294	VAL	0	-0.041	-0.041	10.262	0.034	0.034	0.000	0.000	0.000	0.000
11	A	295	GLU	-1	-0.901	-0.952	12.302	0.235	0.235	0.000	0.000	0.000	0.000
12	A	296	ILE	0	-0.022	-0.010	10.461	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	297	ARG	1	0.940	0.980	14.301	0.332	0.332	0.000	0.000	0.000	0.000
14	A	298	ASN	0	0.016	-0.012	16.404	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	299	LYS	1	0.994	1.015	17.764	0.190	0.190	0.000	0.000	0.000	0.000
16	A	300	ASP	-1	-0.947	-0.979	18.504	-0.323	-0.323	0.000	0.000	0.000	0.000
17	A	301	LEU	0	-0.047	-0.036	20.289	0.012	0.012	0.000	0.000	0.000	0.000
18	A	302	GLU	-1	-0.901	-0.946	22.081	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	303	GLY	0	-0.022	-0.004	23.521	0.012	0.012	0.000	0.000	0.000	0.000
20	A	304	GLN	0	-0.032	-0.029	22.456	0.021	0.021	0.000	0.000	0.000	0.000
21	A	305	LEU	0	-0.013	-0.003	25.967	0.007	0.007	0.000	0.000	0.000	0.000
22	A	306	SER	0	0.044	0.032	28.126	0.009	0.009	0.000	0.000	0.000	0.000
23	A	307	GLU	-1	-0.949	-0.969	28.824	-0.155	-0.155	0.000	0.000	0.000	0.000
24	A	308	MET	0	-0.082	-0.054	28.145	0.007	0.007	0.000	0.000	0.000	0.000
25	A	309	GLU	-1	-0.906	-0.952	31.448	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	310	GLN	0	-0.027	-0.010	32.311	0.009	0.009	0.000	0.000	0.000	0.000
27	A	311	ARG	1	0.918	0.963	31.910	0.129	0.129	0.000	0.000	0.000	0.000
28	A	312	LEU	0	-0.043	-0.025	36.591	0.003	0.003	0.000	0.000	0.000	0.000
29	A	313	GLU	-1	-0.888	-0.937	38.315	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	314	LYS	1	0.877	0.952	39.901	0.063	0.063	0.000	0.000	0.000	0.000
31	A	315	SER	0	-0.013	-0.014	41.073	0.004	0.004	0.000	0.000	0.000	0.000
32	A	316	GLN	0	0.024	-0.003	41.900	0.004	0.004	0.000	0.000	0.000	0.000
33	A	317	SER	0	0.008	0.028	44.339	0.003	0.003	0.000	0.000	0.000	0.000
34	A	318	GLU	-1	-0.907	-0.968	44.770	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	319	GLN	0	-0.035	-0.023	46.965	0.004	0.004	0.000	0.000	0.000	0.000
36	A	320	ASP	-1	-0.878	-0.942	48.480	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	321	ALA	0	-0.017	-0.012	50.416	0.003	0.003	0.000	0.000	0.000	0.000
38	A	322	PHE	0	-0.037	-0.011	51.529	0.001	0.001	0.000	0.000	0.000	0.000
39	A	323	ARG	1	0.973	0.972	50.599	0.042	0.042	0.000	0.000	0.000	0.000
40	A	324	SER	0	-0.020	-0.007	54.681	0.003	0.003	0.000	0.000	0.000	0.000
41	A	325	ASN	0	0.000	-0.009	55.302	0.003	0.003	0.000	0.000	0.000	0.000
42	A	326	LEU	0	-0.036	-0.016	55.803	0.001	0.001	0.000	0.000	0.000	0.000
43	A	327	LYS	1	0.947	0.975	57.623	0.027	0.027	0.000	0.000	0.000	0.000
44	A	328	THR	0	0.022	0.024	60.916	0.002	0.002	0.000	0.000	0.000	0.000
45	A	329	LEU	0	-0.019	-0.006	61.453	0.001	0.001	0.000	0.000	0.000	0.000
46	A	330	LEU	0	-0.036	-0.015	63.138	0.000	0.000	0.000	0.000	0.000	0.000
47	A	331	GLU	-1	-0.869	-0.929	64.981	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	332	ILE	0	-0.071	-0.038	66.169	0.001	0.001	0.000	0.000	0.000	0.000
49	A	333	LEU	0	-0.045	-0.025	66.983	0.000	0.000	0.000	0.000	0.000	0.000
50	A	334	ASP	-1	-0.859	-0.939	68.934	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	335	GLY	0	0.003	0.009	71.086	0.001	0.001	0.000	0.000	0.000	0.000
52	A	336	LYS	1	0.911	0.953	71.834	0.025	0.025	0.000	0.000	0.000	0.000
53	A	337	ILE	0	0.017	0.005	70.975	0.000	0.000	0.000	0.000	0.000	0.000
54	A	338	PHE	0	-0.017	0.009	74.989	0.001	0.001	0.000	0.000	0.000	0.000
55	A	339	GLU	-1	-0.889	-0.954	76.770	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	340	LEU	0	-0.039	-0.025	75.801	0.000	0.000	0.000	0.000	0.000	0.000
57	A	341	THR	0	-0.078	-0.038	78.422	0.000	0.000	0.000	0.000	0.000	0.000
58	A	342	GLU	-1	-0.876	-0.942	80.961	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	343	LEU	0	-0.034	0.001	82.435	0.000	0.000	0.000	0.000	0.000	0.000
60	A	344	ARG	1	0.865	0.921	81.784	0.019	0.019	0.000	0.000	0.000	0.000
61	A	345	ASP	-1	-0.866	-0.941	84.887	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	346	ASN	0	-0.035	-0.026	87.036	0.001	0.001	0.000	0.000	0.000	0.000
63	A	347	LEU	0	-0.034	-0.002	87.186	0.000	0.000	0.000	0.000	0.000	0.000
64	A	348	ALA	0	-0.011	-0.025	89.047	0.000	0.000	0.000	0.000	0.000	0.000
65	A	349	LYS	1	0.928	0.962	89.999	0.015	0.015	0.000	0.000	0.000	0.000
66	A	350	LEU	0	-0.039	0.001	92.781	0.000	0.000	0.000	0.000	0.000	0.000
67	A	351	LEU	0	-0.069	-0.031	91.671	0.000	0.000	0.000	0.000	0.000	0.000
68	A	352	GLU	-1	-1.006	-0.987	95.241	-0.014	-0.014	0.000	0.000	0.000	0.000

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