FMO DATABASE

FMODB ID: Q18NY

Calculation Name: 4JO7-E-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JO7

Chain ID: E

ChEMBL ID:

UniProt ID: Q7Z3B4

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	88
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-521584.44339
FMO2-HF: Nuclear repulsion	485622.408001
FMO2-HF: Total energy	-35962.035389
FMO2-MP2: Total energy	-36066.877553

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(E:329:ACE )

Summations of interaction energy for fragment #1(E:329:ACE )

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.
1.795	2.447	-0.001	-0.258	-0.393	0

Interaction energy analysis for fragmet #1(E:329:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.000

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].
3	E	331	ALA	0	0.036	0.019	3.846	0.979	1.631	-0.001	-0.258	-0.393
4	E	332	ASP	-1	-0.812	-0.917	6.368	-0.266	-0.266	0.000	0.000	0.000
5	E	333	TYR	0	0.040	-0.009	8.530	0.039	0.039	0.000	0.000	0.000
6	E	334	PHE	0	0.010	0.019	11.969	0.087	0.087	0.000	0.000	0.000
7	E	335	ARG	1	0.936	0.966	11.319	0.274	0.274	0.000	0.000	0.000
8	E	336	ILE	0	-0.014	0.005	10.622	0.040	0.040	0.000	0.000	0.000
9	E	337	LEU	0	-0.021	-0.017	14.387	0.049	0.049	0.000	0.000	0.000
10	E	338	VAL	0	0.007	0.012	17.165	0.035	0.035	0.000	0.000	0.000
11	E	339	GLN	0	0.011	0.002	14.637	-0.012	-0.012	0.000	0.000	0.000
12	E	340	GLN	0	-0.015	-0.007	17.680	0.032	0.032	0.000	0.000	0.000
13	E	341	PHE	0	-0.007	0.011	20.513	0.021	0.021	0.000	0.000	0.000
14	E	342	GLU	-1	-0.929	-0.978	20.851	-0.112	-0.112	0.000	0.000	0.000
15	E	343	VAL	0	-0.018	-0.010	21.605	0.014	0.014	0.000	0.000	0.000
16	E	344	GLN	0	-0.014	-0.006	24.198	0.013	0.013	0.000	0.000	0.000
17	E	345	LEU	0	-0.032	-0.008	26.461	0.012	0.012	0.000	0.000	0.000
18	E	346	GLN	0	-0.007	-0.005	24.663	0.006	0.006	0.000	0.000	0.000
19	E	347	GLN	0	0.014	0.003	26.518	0.005	0.005	0.000	0.000	0.000
20	E	348	TYR	0	0.004	-0.011	30.309	0.004	0.004	0.000	0.000	0.000
21	E	349	ARG	1	0.814	0.922	31.986	0.052	0.052	0.000	0.000	0.000
22	E	350	GLN	0	-0.026	-0.032	32.680	0.006	0.006	0.000	0.000	0.000
23	E	351	GLN	0	0.004	0.012	33.244	-0.001	-0.001	0.000	0.000	0.000
24	E	352	ILE	0	-0.047	-0.033	36.076	0.003	0.003	0.000	0.000	0.000
25	E	353	GLU	-1	-0.870	-0.927	36.669	-0.041	-0.041	0.000	0.000	0.000
26	E	354	GLU	-1	-0.950	-0.974	38.418	-0.046	-0.046	0.000	0.000	0.000
27	E	355	LEU	0	-0.062	-0.031	40.402	0.003	0.003	0.000	0.000	0.000
28	E	356	GLU	-1	-0.785	-0.903	40.737	-0.038	-0.038	0.000	0.000	0.000
29	E	357	ASN	0	0.033	0.016	43.398	0.004	0.004	0.000	0.000	0.000
30	E	358	HIS	0	-0.002	0.011	45.379	0.003	0.003	0.000	0.000	0.000
31	E	359	LEU	0	-0.047	-0.014	45.710	0.001	0.001	0.000	0.000	0.000
32	E	360	ALA	0	0.002	-0.005	48.061	0.002	0.002	0.000	0.000	0.000
33	E	361	THR	0	-0.092	-0.050	49.844	0.002	0.002	0.000	0.000	0.000
34	E	362	GLN	0	-0.065	-0.021	52.128	0.001	0.001	0.000	0.000	0.000
35	E	363	ALA	0	0.035	0.010	54.206	0.001	0.001	0.000	0.000	0.000
36	E	364	ASN	0	-0.095	-0.041	53.561	0.000	0.000	0.000	0.000	0.000
37	E	365	ASN	0	0.017	0.007	56.228	0.001	0.001	0.000	0.000	0.000
38	E	366	SER	0	0.011	0.001	56.489	-0.001	-0.001	0.000	0.000	0.000
39	E	367	HIS	0	-0.001	0.003	54.468	0.000	0.000	0.000	0.000	0.000
40	E	368	ILE	0	-0.010	0.000	50.164	0.000	0.000	0.000	0.000	0.000
41	E	369	THR	0	-0.011	-0.010	50.209	0.000	0.000	0.000	0.000	0.000
42	E	370	PRO	0	0.058	0.012	47.894	-0.001	-0.001	0.000	0.000	0.000
43	E	371	GLN	0	0.030	0.023	45.724	-0.002	-0.002	0.000	0.000	0.000
44	E	372	ASP	-1	-0.823	-0.915	45.060	-0.024	-0.024	0.000	0.000	0.000
45	E	373	LEU	0	-0.036	-0.026	44.976	-0.001	-0.001	0.000	0.000	0.000
46	E	374	SER	0	-0.004	0.002	41.253	-0.002	-0.002	0.000	0.000	0.000
47	E	375	MET	0	-0.020	-0.010	40.348	-0.002	-0.002	0.000	0.000	0.000
48	E	376	ALA	0	-0.033	-0.018	40.099	-0.002	-0.002	0.000	0.000	0.000
49	E	377	MET	0	0.035	0.031	37.763	-0.004	-0.004	0.000	0.000	0.000
50	E	378	GLN	0	0.028	0.016	33.033	-0.003	-0.003	0.000	0.000	0.000
51	E	379	LYS	1	0.895	0.935	35.265	0.030	0.030	0.000	0.000	0.000
52	E	380	ILE	0	0.032	0.021	35.077	-0.002	-0.002	0.000	0.000	0.000
53	E	381	TYR	0	0.025	0.007	31.050	-0.005	-0.005	0.000	0.000	0.000
54	E	382	GLN	0	-0.017	-0.005	30.894	-0.007	-0.007	0.000	0.000	0.000
55	E	383	THR	0	-0.002	0.006	30.803	0.000	0.000	0.000	0.000	0.000
56	E	384	PHE	0	0.002	0.000	29.108	-0.004	-0.004	0.000	0.000	0.000
57	E	385	VAL	0	-0.002	0.005	26.043	-0.008	-0.008	0.000	0.000	0.000
58	E	386	ALA	0	-0.022	-0.008	25.848	-0.005	-0.005	0.000	0.000	0.000
59	E	387	LEU	0	0.015	-0.002	26.390	-0.004	-0.004	0.000	0.000	0.000
60	E	388	ALA	0	0.024	0.023	22.901	-0.008	-0.008	0.000	0.000	0.000
61	E	389	ALA	0	0.041	0.020	21.755	-0.013	-0.013	0.000	0.000	0.000
62	E	390	GLN	0	-0.023	-0.019	21.883	-0.005	-0.005	0.000	0.000	0.000
63	E	391	LEU	0	0.021	0.022	22.127	-0.003	-0.003	0.000	0.000	0.000
64	E	392	GLN	0	-0.002	0.004	14.558	-0.027	-0.027	0.000	0.000	0.000
65	E	393	SER	0	-0.074	-0.052	18.079	-0.004	-0.004	0.000	0.000	0.000
66	E	394	ILE	0	0.028	0.013	20.190	0.006	0.006	0.000	0.000	0.000
67	E	395	HIS	0	-0.016	-0.010	12.758	0.025	0.025	0.000	0.000	0.000
68	E	396	GLU	-1	-0.854	-0.944	13.865	-0.213	-0.213	0.000	0.000	0.000
69	E	397	ASN	0	0.045	0.018	16.449	0.017	0.017	0.000	0.000	0.000
70	E	398	VAL	0	-0.040	-0.009	17.548	0.008	0.008	0.000	0.000	0.000
71	E	399	LYS	1	0.847	0.924	9.582	0.342	0.342	0.000	0.000	0.000
72	E	400	VAL	0	0.075	0.046	14.986	0.015	0.015	0.000	0.000	0.000
73	E	401	LEU	0	0.002	0.011	16.825	0.015	0.015	0.000	0.000	0.000
74	E	402	LYS	1	0.906	0.949	14.195	0.312	0.312	0.000	0.000	0.000
75	E	403	GLU	-1	-0.930	-0.963	11.864	-0.033	-0.033	0.000	0.000	0.000
76	E	404	GLN	0	0.005	-0.003	15.628	0.016	0.016	0.000	0.000	0.000
77	E	405	TYR	0	-0.028	-0.015	19.160	0.006	0.006	0.000	0.000	0.000
78	E	406	LEU	0	-0.062	-0.028	13.866	0.007	0.007	0.000	0.000	0.000
79	E	407	GLY	0	0.059	0.029	17.780	0.015	0.015	0.000	0.000	0.000
80	E	408	TYR	0	0.016	0.004	19.056	0.008	0.008	0.000	0.000	0.000
81	E	409	ARG	1	0.926	0.957	18.470	0.066	0.066	0.000	0.000	0.000
82	E	410	LYS	1	0.916	0.957	15.412	-0.044	-0.044	0.000	0.000	0.000
83	E	411	MET	0	0.017	0.025	21.070	0.006	0.006	0.000	0.000	0.000
84	E	412	PHE	0	-0.069	-0.026	24.021	-0.001	-0.001	0.000	0.000	0.000
85	E	413	LEU	0	-0.077	-0.054	22.601	-0.003	-0.003	0.000	0.000	0.000
86	E	414	GLY	0	-0.020	0.009	25.496	0.001	0.001	0.000	0.000	0.000
87	E	415	ASP	-1	-0.968	-0.993	19.014	0.063	0.063	0.000	0.000	0.000
88	E	416	ALA	-1	-0.956	-0.966	20.371	0.095	0.095	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:329:ACE )