FMO DATABASE

FMODB ID: JL2L9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-796441.08048
FMO2-HF: Nuclear repulsion	756112.764671
FMO2-HF: Total energy	-40328.31581
FMO2-MP2: Total energy	-40447.008456

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.
-3.851	0.283	5.182	-5.239	-4.075	-0.028

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 : 0.061 / q_NPA : 0.029

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	-0.045	-0.021	3.152	-0.597	1.309	0.006	-1.048	-0.863	0.004
4	A	275	LEU	0	0.014	0.001	5.029	-0.515	-0.512	-0.001	-0.005	0.003	0.000
5	A	276	TRP	0	0.043	-0.001	6.735	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	277	GLU	-1	-0.824	-0.901	2.340	-3.218	-1.747	5.117	-3.900	-2.688	-0.031
7	A	278	PHE	0	0.030	0.011	4.335	-0.088	0.012	-0.001	-0.014	-0.084	0.000
8	A	279	ILE	0	-0.042	-0.032	5.600	0.302	0.302	0.000	0.000	0.000	0.000
9	A	280	ARG	1	0.821	0.899	2.879	0.638	1.013	0.060	-0.185	-0.251	-0.001
10	A	281	ASP	-1	-0.851	-0.919	3.991	-2.504	-2.225	0.001	-0.087	-0.192	0.000
11	A	282	ILE	0	-0.010	-0.009	7.212	0.195	0.195	0.000	0.000	0.000	0.000
12	A	283	LEU	0	-0.055	-0.029	10.405	0.110	0.110	0.000	0.000	0.000	0.000
13	A	284	ILE	0	-0.034	-0.009	8.129	0.085	0.085	0.000	0.000	0.000	0.000
14	A	285	HIS	1	0.831	0.917	9.089	0.582	0.582	0.000	0.000	0.000	0.000
15	A	286	PRO	0	0.027	0.004	12.909	0.004	0.004	0.000	0.000	0.000	0.000
16	A	287	GLU	-1	-0.792	-0.883	14.275	-0.318	-0.318	0.000	0.000	0.000	0.000
17	A	288	LEU	0	-0.025	-0.009	12.223	0.018	0.018	0.000	0.000	0.000	0.000
18	A	289	ASN	0	-0.054	-0.010	14.805	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	290	GLU	-1	-0.803	-0.873	16.164	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	291	GLY	0	0.033	0.003	18.978	0.014	0.014	0.000	0.000	0.000	0.000
21	A	292	LEU	0	-0.042	-0.017	14.258	0.008	0.008	0.000	0.000	0.000	0.000
22	A	293	MET	0	-0.042	-0.021	11.438	0.016	0.016	0.000	0.000	0.000	0.000
23	A	294	LYS	1	0.915	0.959	16.847	0.190	0.190	0.000	0.000	0.000	0.000
24	A	295	TRP	0	0.036	0.014	12.764	0.006	0.006	0.000	0.000	0.000	0.000
25	A	296	GLU	-1	-0.866	-0.925	18.531	-0.148	-0.148	0.000	0.000	0.000	0.000
26	A	297	ASN	0	0.032	-0.011	20.261	0.012	0.012	0.000	0.000	0.000	0.000
27	A	298	ARG	1	0.869	0.937	14.413	0.264	0.264	0.000	0.000	0.000	0.000
28	A	299	HIS	0	0.084	0.053	18.098	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	300	GLU	-1	-0.919	-0.943	20.126	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	301	GLY	0	0.019	0.011	16.312	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	302	VAL	0	-0.005	-0.004	16.398	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	303	PHE	0	-0.007	-0.003	13.255	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	304	LYS	1	0.886	0.927	17.396	0.185	0.185	0.000	0.000	0.000	0.000
34	A	305	PHE	0	-0.020	-0.013	13.978	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	306	LEU	0	-0.040	-0.019	18.249	0.029	0.029	0.000	0.000	0.000	0.000
36	A	307	ARG	1	0.838	0.901	19.160	0.212	0.212	0.000	0.000	0.000	0.000
37	A	308	SER	0	0.019	0.009	18.425	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	309	GLU	-1	-0.747	-0.888	18.027	-0.207	-0.207	0.000	0.000	0.000	0.000
39	A	310	ALA	0	0.009	0.023	18.743	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	311	VAL	0	0.028	0.010	12.841	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	312	ALA	0	-0.024	-0.015	13.902	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	313	GLN	0	0.000	-0.008	15.204	0.001	0.001	0.000	0.000	0.000	0.000
43	A	314	LEU	0	0.035	0.030	12.573	0.006	0.006	0.000	0.000	0.000	0.000
44	A	315	TRP	0	0.025	0.016	6.879	0.004	0.004	0.000	0.000	0.000	0.000
45	A	316	GLY	0	0.014	-0.019	11.768	0.011	0.011	0.000	0.000	0.000	0.000
46	A	317	GLN	0	-0.001	0.000	13.796	0.016	0.016	0.000	0.000	0.000	0.000
47	A	318	LYS	1	0.932	0.977	5.962	0.871	0.871	0.000	0.000	0.000	0.000
48	A	319	LYS	1	0.838	0.929	7.718	0.497	0.497	0.000	0.000	0.000	0.000
49	A	320	LYS	1	0.915	0.968	11.977	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	321	ASN	0	0.011	-0.006	15.303	0.031	0.031	0.000	0.000	0.000	0.000
51	A	322	SER	0	0.027	0.004	17.354	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	323	ASN	0	0.029	0.029	19.811	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	324	MET	0	-0.068	-0.001	14.195	0.006	0.006	0.000	0.000	0.000	0.000
54	A	325	THR	0	0.069	0.029	18.309	0.001	0.001	0.000	0.000	0.000	0.000
55	A	326	TYR	0	0.042	0.001	17.267	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	327	GLU	-1	-0.867	-0.919	18.853	-0.151	-0.151	0.000	0.000	0.000	0.000
57	A	328	LYS	1	0.910	0.949	18.550	0.123	0.123	0.000	0.000	0.000	0.000
58	A	329	LEU	0	0.004	0.019	12.794	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	330	SER	0	-0.014	-0.022	15.361	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	331	ARG	1	0.897	0.959	17.755	0.131	0.131	0.000	0.000	0.000	0.000
61	A	332	ALA	0	-0.002	-0.004	13.327	0.019	0.019	0.000	0.000	0.000	0.000
62	A	333	MET	0	0.006	0.012	12.792	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	334	ARG	1	0.897	0.935	15.074	0.169	0.169	0.000	0.000	0.000	0.000
64	A	335	TYR	0	-0.018	-0.019	15.735	0.022	0.022	0.000	0.000	0.000	0.000
65	A	336	TYR	0	0.002	-0.008	9.337	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	337	TYR	0	0.019	0.027	15.103	0.015	0.015	0.000	0.000	0.000	0.000
67	A	338	LYS	1	0.973	0.992	18.476	0.072	0.072	0.000	0.000	0.000	0.000
68	A	339	ARG	1	0.962	0.975	10.321	0.147	0.147	0.000	0.000	0.000	0.000
69	A	340	GLU	-1	-0.767	-0.850	15.755	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	341	ILE	0	-0.040	-0.005	10.024	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	342	LEU	0	-0.040	-0.029	12.441	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	343	GLU	-1	-0.819	-0.905	15.416	-0.123	-0.123	0.000	0.000	0.000	0.000
73	A	344	ARG	1	0.885	0.930	19.069	0.108	0.108	0.000	0.000	0.000	0.000
74	A	345	VAL	0	0.025	0.024	20.409	0.008	0.008	0.000	0.000	0.000	0.000
75	A	346	ASP	-1	-0.913	-0.960	22.963	-0.115	-0.115	0.000	0.000	0.000	0.000
76	A	347	GLY	0	0.003	0.000	26.328	0.002	0.002	0.000	0.000	0.000	0.000
77	A	348	ARG	1	0.905	0.944	24.345	0.145	0.145	0.000	0.000	0.000	0.000
78	A	349	ARG	1	1.014	0.996	23.680	0.103	0.103	0.000	0.000	0.000	0.000
79	A	350	LEU	0	-0.024	-0.014	20.391	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	351	VAL	0	0.008	0.009	19.520	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	352	TYR	0	-0.054	-0.029	16.130	0.009	0.009	0.000	0.000	0.000	0.000
82	A	353	LYS	1	0.932	0.947	16.947	0.154	0.154	0.000	0.000	0.000	0.000
83	A	354	PHE	0	-0.042	0.001	9.703	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	355	GLY	0	0.025	0.023	14.231	0.028	0.028	0.000	0.000	0.000	0.000
85	A	356	LYS	1	0.867	0.919	14.691	0.065	0.065	0.000	0.000	0.000	0.000
86	A	357	ASN	0	-0.032	-0.025	13.446	0.021	0.021	0.000	0.000	0.000	0.000
87	A	358	SER	0	-0.122	-0.044	10.265	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	359	SER	0	0.015	-0.012	9.307	0.015	0.015	0.000	0.000	0.000	0.000
89	A	360	GLY	0	0.060	0.021	8.663	-0.094	-0.094	0.000	0.000	0.000	0.000
90	A	361	TRP	0	0.005	-0.006	9.669	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	362	LYS	1	0.885	0.934	11.787	0.192	0.192	0.000	0.000	0.000	0.000
92	A	363	GLU	-1	-0.938	-0.983	15.254	-0.184	-0.184	0.000	0.000	0.000	0.000
93	A	364	GLU	-1	-0.901	-0.939	17.610	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	365	GLU	-1	-0.869	-0.923	12.697	-0.215	-0.215	0.000	0.000	0.000	0.000
95	A	366	VAL	0	-0.037	-0.006	11.137	-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:272:GLY)