FMO DATABASE

FMODB ID: N154Q

Calculation Name: 4JO9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JO9

Chain ID: B

ChEMBL ID:

UniProt ID: Q7Z3B4

Base Structure: X-ray

Registration Date: 2023-06-20

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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-518300.922833
FMO2-HF: Nuclear repulsion	483168.76511
FMO2-HF: Total energy	-35132.157723
FMO2-MP2: Total energy	-35234.5923

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(B:328:PRO)

Summations of interaction energy for fragment #1(B:328: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.
-4.577	-0.735	3.307	-2.646	-4.505	-0.007

Interaction energy analysis for fragmet #1(B:328:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.030

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	B	330	ASP	-1	-0.801	-0.912	3.808	-3.056	-1.137	-0.014	-0.967	-0.939	0.005
4	B	331	TYR	0	-0.003	0.006	6.734	-0.070	-0.070	0.000	0.000	0.000	0.000
5	B	332	PHE	0	0.037	0.009	2.398	-2.041	-0.633	3.311	-1.591	-3.128	-0.012
6	B	333	ARG	1	0.916	0.957	3.366	0.618	1.072	0.011	-0.084	-0.382	0.000
7	B	334	ILE	0	-0.008	-0.021	5.057	0.092	0.153	-0.001	-0.004	-0.056	0.000
8	B	335	LEU	0	0.022	0.021	8.168	0.059	0.059	0.000	0.000	0.000	0.000
9	B	336	VAL	0	-0.002	-0.001	5.338	0.035	0.035	0.000	0.000	0.000	0.000
10	B	337	GLN	0	-0.030	-0.003	8.089	-0.052	-0.052	0.000	0.000	0.000	0.000
11	B	338	GLN	0	-0.005	-0.018	10.141	0.062	0.062	0.000	0.000	0.000	0.000
12	B	339	PHE	0	-0.028	-0.006	11.254	0.036	0.036	0.000	0.000	0.000	0.000
13	B	340	GLU	-1	-0.900	-0.945	11.894	-0.231	-0.231	0.000	0.000	0.000	0.000
14	B	341	VAL	0	0.035	0.019	13.595	0.023	0.023	0.000	0.000	0.000	0.000
15	B	342	GLN	0	0.021	0.006	16.282	0.020	0.020	0.000	0.000	0.000	0.000
16	B	343	LEU	0	-0.011	-0.002	15.226	0.016	0.016	0.000	0.000	0.000	0.000
17	B	344	GLN	0	0.006	-0.004	17.774	0.008	0.008	0.000	0.000	0.000	0.000
18	B	345	GLN	0	-0.043	-0.027	19.512	0.017	0.017	0.000	0.000	0.000	0.000
19	B	346	TYR	0	0.001	-0.003	21.476	0.010	0.010	0.000	0.000	0.000	0.000
20	B	347	ARG	1	0.831	0.907	21.559	0.110	0.110	0.000	0.000	0.000	0.000
21	B	348	GLN	0	0.036	0.027	23.300	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	349	GLN	0	0.003	0.005	25.310	0.009	0.009	0.000	0.000	0.000	0.000
23	B	350	ILE	0	0.012	0.009	26.177	0.005	0.005	0.000	0.000	0.000	0.000
24	B	351	GLU	-1	-0.803	-0.879	26.209	-0.083	-0.083	0.000	0.000	0.000	0.000
25	B	352	GLU	-1	-0.919	-0.964	29.682	-0.057	-0.057	0.000	0.000	0.000	0.000
26	B	353	LEU	0	-0.038	-0.014	31.487	0.004	0.004	0.000	0.000	0.000	0.000
27	B	354	GLU	-1	-0.939	-0.988	31.033	-0.050	-0.050	0.000	0.000	0.000	0.000
28	B	355	ASN	0	-0.015	-0.008	33.789	0.003	0.003	0.000	0.000	0.000	0.000
29	B	356	HIS	0	-0.016	-0.012	34.991	0.005	0.005	0.000	0.000	0.000	0.000
30	B	357	LEU	0	-0.066	-0.039	36.543	0.003	0.003	0.000	0.000	0.000	0.000
31	B	358	ALA	0	-0.011	0.028	37.364	0.002	0.002	0.000	0.000	0.000	0.000
32	B	359	THR	0	-0.054	-0.021	39.230	0.002	0.002	0.000	0.000	0.000	0.000
33	B	360	GLN	0	0.037	0.000	42.616	0.000	0.000	0.000	0.000	0.000	0.000
34	B	361	ALA	0	0.009	-0.010	45.579	0.000	0.000	0.000	0.000	0.000	0.000
35	B	362	ASN	0	-0.020	-0.006	39.177	0.001	0.001	0.000	0.000	0.000	0.000
36	B	363	ASN	0	0.012	0.012	41.244	0.000	0.000	0.000	0.000	0.000	0.000
37	B	364	SER	0	-0.067	-0.036	42.942	0.001	0.001	0.000	0.000	0.000	0.000
38	B	365	HIS	0	-0.034	-0.011	42.544	0.001	0.001	0.000	0.000	0.000	0.000
39	B	366	ILE	0	-0.041	-0.010	38.549	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	367	THR	0	-0.016	-0.021	42.287	0.002	0.002	0.000	0.000	0.000	0.000
41	B	368	PRO	0	0.043	0.002	41.859	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	369	GLN	0	-0.024	-0.022	41.366	0.001	0.001	0.000	0.000	0.000	0.000
43	B	370	ASP	-1	-0.790	-0.865	38.281	-0.038	-0.038	0.000	0.000	0.000	0.000
44	B	371	LEU	0	0.024	0.015	36.840	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	372	SER	0	-0.025	-0.001	36.307	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	373	MET	0	-0.032	-0.012	34.067	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	374	ALA	0	0.060	0.021	32.420	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	375	MET	0	0.013	0.002	31.549	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	376	GLN	0	-0.004	-0.005	31.716	0.000	0.000	0.000	0.000	0.000	0.000
50	B	377	LYS	1	0.867	0.934	29.050	0.052	0.052	0.000	0.000	0.000	0.000
51	B	378	ILE	0	0.055	0.030	27.263	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	379	TYR	0	-0.003	0.001	26.716	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	380	GLN	0	0.007	0.004	25.887	0.003	0.003	0.000	0.000	0.000	0.000
54	B	381	THR	0	-0.034	-0.030	21.985	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	382	PHE	0	-0.005	0.008	22.304	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	383	VAL	0	0.000	0.001	22.991	0.001	0.001	0.000	0.000	0.000	0.000
57	B	384	ALA	0	-0.020	-0.002	20.055	0.003	0.003	0.000	0.000	0.000	0.000
58	B	385	LEU	0	0.013	-0.005	17.427	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	386	ALA	0	-0.005	0.000	18.338	0.000	0.000	0.000	0.000	0.000	0.000
60	B	387	ALA	0	0.006	0.008	19.414	0.009	0.009	0.000	0.000	0.000	0.000
61	B	388	GLN	0	-0.015	-0.021	14.453	0.010	0.010	0.000	0.000	0.000	0.000
62	B	389	LEU	0	0.030	0.017	14.579	0.006	0.006	0.000	0.000	0.000	0.000
63	B	390	GLN	0	-0.007	0.014	15.996	0.006	0.006	0.000	0.000	0.000	0.000
64	B	391	SER	0	-0.045	-0.037	13.820	0.014	0.014	0.000	0.000	0.000	0.000
65	B	392	ILE	0	0.007	-0.005	10.620	0.030	0.030	0.000	0.000	0.000	0.000
66	B	393	HIS	0	-0.026	-0.005	12.201	0.027	0.027	0.000	0.000	0.000	0.000
67	B	394	GLU	-1	-0.854	-0.941	14.651	0.100	0.100	0.000	0.000	0.000	0.000
68	B	395	ASN	0	-0.072	-0.043	8.847	0.082	0.082	0.000	0.000	0.000	0.000
69	B	396	VAL	0	0.007	-0.007	10.382	0.076	0.076	0.000	0.000	0.000	0.000
70	B	397	LYS	1	0.846	0.937	11.629	-0.121	-0.121	0.000	0.000	0.000	0.000
71	B	398	VAL	0	0.028	0.010	11.059	0.016	0.016	0.000	0.000	0.000	0.000
72	B	399	LEU	0	-0.014	0.002	7.050	0.053	0.053	0.000	0.000	0.000	0.000
73	B	400	LYS	1	0.955	0.983	11.226	-0.112	-0.112	0.000	0.000	0.000	0.000
74	B	401	GLU	-1	-0.840	-0.925	14.357	0.169	0.169	0.000	0.000	0.000	0.000
75	B	402	GLN	0	0.025	0.011	10.902	0.089	0.089	0.000	0.000	0.000	0.000
76	B	403	TYR	0	-0.012	0.005	12.198	-0.022	-0.022	0.000	0.000	0.000	0.000
77	B	404	LEU	0	-0.043	-0.036	13.867	-0.034	-0.034	0.000	0.000	0.000	0.000
78	B	405	GLY	0	0.003	0.006	16.959	-0.024	-0.024	0.000	0.000	0.000	0.000
79	B	406	TYR	0	0.049	-0.001	11.849	-0.050	-0.050	0.000	0.000	0.000	0.000
80	B	407	ARG	1	0.912	0.967	16.765	-0.193	-0.193	0.000	0.000	0.000	0.000
81	B	408	LYS	1	0.960	0.968	18.933	-0.159	-0.159	0.000	0.000	0.000	0.000
82	B	409	MET	0	-0.062	-0.003	19.068	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	410	PHE	0	-0.012	-0.018	16.818	-0.010	-0.010	0.000	0.000	0.000	0.000
84	B	411	LEU	0	-0.049	-0.023	18.912	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	412	GLY	0	-0.017	0.022	22.654	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:328:PRO)