FMO DATABASE

FMODB ID: N929Q

Calculation Name: 3JTG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JTG

Chain ID: A

ChEMBL ID:

UniProt ID: Q3UPW2

Base Structure: X-ray

Registration Date: 2023-06-22

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-795835.505505
FMO2-HF: Nuclear repulsion	755507.921242
FMO2-HF: Total energy	-40327.584263
FMO2-MP2: Total energy	-40446.296733

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:272:GLY)

Summations of interaction energy for fragment #1(A:272:GLY)

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.
-2.053	-0.685	8.011	-5.3	-4.081	-0.027

Interaction energy analysis for fragmet #1(A:272:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.010

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	274	HIS	0	-0.040	-0.013	3.186	0.338	2.243	0.001	-1.013	-0.893	0.004
4	A	275	LEU	0	0.007	-0.005	5.023	-0.065	-0.068	-0.001	-0.005	0.009	0.000
5	A	276	TRP	0	0.032	-0.008	6.938	0.064	0.064	0.000	0.000	0.000	0.000
6	A	277	GLU	-1	-0.861	-0.924	2.241	-4.029	-5.084	8.004	-4.128	-2.822	-0.031
7	A	278	PHE	0	0.036	0.017	4.338	0.384	0.471	-0.001	-0.012	-0.074	0.000
8	A	279	ILE	0	-0.040	-0.032	5.586	0.319	0.319	0.000	0.000	0.000	0.000
9	A	280	ARG	1	0.881	0.944	3.442	-0.090	0.108	0.008	-0.069	-0.137	0.000
10	A	281	ASP	-1	-0.875	-0.949	4.011	1.340	1.576	0.000	-0.073	-0.164	0.000
11	A	282	ILE	0	-0.042	-0.017	7.203	0.052	0.052	0.000	0.000	0.000	0.000
12	A	283	LEU	0	-0.067	-0.039	10.392	0.000	0.000	0.000	0.000	0.000	0.000
13	A	284	ILE	0	-0.048	-0.014	7.939	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	285	HIS	1	0.879	0.955	9.099	-0.547	-0.547	0.000	0.000	0.000	0.000
15	A	286	PRO	0	0.029	0.009	12.899	0.002	0.002	0.000	0.000	0.000	0.000
16	A	287	GLU	-1	-0.838	-0.927	14.556	0.300	0.300	0.000	0.000	0.000	0.000
17	A	288	LEU	0	-0.017	-0.003	12.903	0.017	0.017	0.000	0.000	0.000	0.000
18	A	289	ASN	0	-0.050	0.001	14.949	0.001	0.001	0.000	0.000	0.000	0.000
19	A	290	GLU	-1	-0.835	-0.891	16.147	0.114	0.114	0.000	0.000	0.000	0.000
20	A	291	GLY	0	0.035	-0.011	18.959	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	292	LEU	0	-0.047	-0.026	14.235	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	293	MET	0	-0.030	-0.022	11.613	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	294	LYS	1	0.978	1.002	16.836	0.008	0.008	0.000	0.000	0.000	0.000
24	A	295	TRP	0	0.025	0.015	13.016	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	296	GLU	-1	-0.950	-1.000	18.529	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	297	ASN	0	0.050	0.014	20.268	0.005	0.005	0.000	0.000	0.000	0.000
27	A	298	ARG	1	0.876	0.935	14.639	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	299	HIS	0	0.090	0.049	18.105	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	300	GLU	-1	-0.953	-0.972	20.137	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	301	GLY	0	0.015	0.005	16.323	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	302	VAL	0	-0.013	-0.005	16.403	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	303	PHE	0	0.006	0.002	13.214	0.017	0.017	0.000	0.000	0.000	0.000
33	A	304	LYS	1	0.926	0.961	17.395	0.003	0.003	0.000	0.000	0.000	0.000
34	A	305	PHE	0	-0.034	-0.013	13.813	0.014	0.014	0.000	0.000	0.000	0.000
35	A	306	LEU	0	-0.050	-0.025	18.240	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	307	ARG	1	0.854	0.922	19.147	-0.084	-0.084	0.000	0.000	0.000	0.000
37	A	308	SER	0	0.025	0.009	18.406	0.007	0.007	0.000	0.000	0.000	0.000
38	A	309	GLU	-1	-0.789	-0.913	18.011	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	310	ALA	0	-0.012	0.006	18.724	0.002	0.002	0.000	0.000	0.000	0.000
40	A	311	VAL	0	0.023	0.010	12.870	0.014	0.014	0.000	0.000	0.000	0.000
41	A	312	ALA	0	-0.014	-0.014	13.884	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	313	GLN	0	0.037	0.015	15.186	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	314	LEU	0	0.019	0.025	12.429	0.003	0.003	0.000	0.000	0.000	0.000
44	A	315	TRP	0	-0.003	0.004	6.903	0.053	0.053	0.000	0.000	0.000	0.000
45	A	316	GLY	0	0.009	-0.020	11.749	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	317	GLN	0	-0.004	-0.003	13.823	0.045	0.045	0.000	0.000	0.000	0.000
47	A	318	LYS	1	0.943	0.981	7.112	-1.226	-1.226	0.000	0.000	0.000	0.000
48	A	319	LYS	1	0.901	0.956	8.848	0.515	0.515	0.000	0.000	0.000	0.000
49	A	320	LYS	1	0.922	0.971	11.977	-0.098	-0.098	0.000	0.000	0.000	0.000
50	A	321	ASN	0	0.008	-0.007	15.376	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	322	SER	0	0.024	0.006	17.354	0.004	0.004	0.000	0.000	0.000	0.000
52	A	323	ASN	0	0.043	0.031	19.829	0.006	0.006	0.000	0.000	0.000	0.000
53	A	324	MET	0	-0.078	0.001	14.159	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	325	THR	0	0.087	0.041	18.299	0.010	0.010	0.000	0.000	0.000	0.000
55	A	326	TYR	0	0.085	0.024	17.664	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	327	GLU	-1	-0.914	-0.943	18.843	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	328	LYS	1	0.891	0.934	18.510	0.078	0.078	0.000	0.000	0.000	0.000
58	A	329	LEU	0	0.007	0.019	12.977	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	330	SER	0	0.008	-0.023	15.355	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	331	ARG	1	0.900	0.957	17.749	0.164	0.164	0.000	0.000	0.000	0.000
61	A	332	ALA	0	-0.006	-0.010	13.327	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	333	MET	0	0.007	0.016	12.825	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	334	ARG	1	0.942	0.965	15.074	0.134	0.134	0.000	0.000	0.000	0.000
64	A	335	TYR	0	-0.038	-0.021	15.730	0.018	0.018	0.000	0.000	0.000	0.000
65	A	336	TYR	0	0.012	-0.001	9.264	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	337	TYR	0	0.002	0.017	15.123	0.013	0.013	0.000	0.000	0.000	0.000
67	A	338	LYS	1	0.979	0.993	18.494	0.153	0.153	0.000	0.000	0.000	0.000
68	A	339	ARG	1	0.954	0.976	10.083	0.517	0.517	0.000	0.000	0.000	0.000
69	A	340	GLU	-1	-0.803	-0.888	15.767	-0.170	-0.170	0.000	0.000	0.000	0.000
70	A	341	ILE	0	-0.039	-0.009	9.943	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	342	LEU	0	-0.054	-0.038	12.480	0.000	0.000	0.000	0.000	0.000	0.000
72	A	343	GLU	-1	-0.871	-0.947	15.426	-0.117	-0.117	0.000	0.000	0.000	0.000
73	A	344	ARG	1	0.891	0.928	19.079	0.118	0.118	0.000	0.000	0.000	0.000
74	A	345	VAL	0	0.029	0.026	20.474	0.007	0.007	0.000	0.000	0.000	0.000
75	A	346	ASP	-1	-0.900	-0.952	22.967	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	347	GLY	0	-0.018	-0.007	26.331	0.005	0.005	0.000	0.000	0.000	0.000
77	A	348	ARG	1	0.942	0.973	24.294	0.046	0.046	0.000	0.000	0.000	0.000
78	A	349	ARG	1	1.009	0.990	23.678	0.031	0.031	0.000	0.000	0.000	0.000
79	A	350	LEU	0	-0.031	-0.017	20.520	0.004	0.004	0.000	0.000	0.000	0.000
80	A	351	VAL	0	0.007	0.013	19.515	0.002	0.002	0.000	0.000	0.000	0.000
81	A	352	TYR	0	-0.064	-0.035	16.097	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	353	LYS	1	0.986	0.994	16.969	0.104	0.104	0.000	0.000	0.000	0.000
83	A	354	PHE	0	-0.034	0.003	9.714	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	355	GLY	0	0.039	0.031	14.233	0.022	0.022	0.000	0.000	0.000	0.000
85	A	356	LYS	1	0.945	0.982	14.707	0.127	0.127	0.000	0.000	0.000	0.000
86	A	357	ASN	0	-0.052	-0.034	13.222	0.007	0.007	0.000	0.000	0.000	0.000
87	A	358	SER	0	-0.129	-0.061	10.310	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	359	SER	0	0.036	0.006	9.325	0.024	0.024	0.000	0.000	0.000	0.000
89	A	360	GLY	0	0.073	0.015	8.680	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	361	TRP	0	0.030	0.015	9.679	0.064	0.064	0.000	0.000	0.000	0.000
91	A	362	LYS	1	0.993	1.001	11.796	0.104	0.104	0.000	0.000	0.000	0.000
92	A	363	GLU	-1	-0.954	-0.986	15.263	0.027	0.027	0.000	0.000	0.000	0.000
93	A	364	GLU	-1	-0.907	-0.942	17.632	0.017	0.017	0.000	0.000	0.000	0.000
94	A	365	GLU	-1	-0.992	-0.980	12.384	-0.130	-0.130	0.000	0.000	0.000	0.000
95	A	366	VAL	0	-0.045	-0.015	11.056	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:272:GLY)