FMO DATABASE

FMODB ID: R8GV8

Calculation Name: 2JLJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JLJ

Chain ID: A

ChEMBL ID:

UniProt ID: P69986

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-981725.7962
FMO2-HF: Nuclear repulsion	936294.097692
FMO2-HF: Total energy	-45431.698507
FMO2-MP2: Total energy	-45567.651576

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:230:GLY)

Summations of interaction energy for fragment #1(A:230: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.
0.948	3.19	1.997	-2.165	-2.072	0.001

Interaction energy analysis for fragmet #1(A:230:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / 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	232	PRO	0	0.065	0.014	3.854	-1.002	0.671	-0.003	-0.962	-0.707	0.004
4	A	233	GLU	-1	-0.784	-0.857	6.710	-1.342	-1.342	0.000	0.000	0.000	0.000
5	A	234	ILE	0	-0.005	0.004	2.388	0.404	0.351	1.886	-0.946	-0.886	-0.003
6	A	235	LYS	1	0.900	0.956	3.062	4.900	5.522	0.114	-0.257	-0.479	0.000
7	A	236	SER	0	-0.016	-0.010	5.401	0.359	0.359	0.000	0.000	0.000	0.000
8	A	237	LYS	1	0.999	0.989	8.393	0.007	0.007	0.000	0.000	0.000	0.000
9	A	238	ARG	1	0.874	0.939	5.457	-1.997	-1.997	0.000	0.000	0.000	0.000
10	A	239	ARG	1	0.779	0.886	8.437	0.475	0.475	0.000	0.000	0.000	0.000
11	A	240	GLN	0	-0.043	-0.012	10.969	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	241	PHE	0	0.005	-0.003	12.019	0.027	0.027	0.000	0.000	0.000	0.000
13	A	242	HIS	0	0.012	-0.022	10.379	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	243	GLN	0	-0.024	-0.009	14.111	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	244	GLU	-1	-0.875	-0.936	16.619	0.072	0.072	0.000	0.000	0.000	0.000
16	A	245	ILE	0	-0.051	-0.010	16.269	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	246	GLN	0	-0.047	-0.030	18.873	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	247	SER	0	-0.007	0.001	20.411	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	248	ARG	1	0.844	0.920	22.247	-0.187	-0.187	0.000	0.000	0.000	0.000
20	A	249	ASN	0	0.005	0.005	25.532	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	250	MET	0	0.012	0.008	27.403	0.001	0.001	0.000	0.000	0.000	0.000
22	A	251	ARG	1	0.814	0.882	28.443	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	252	GLU	-1	-0.807	-0.893	26.988	0.130	0.130	0.000	0.000	0.000	0.000
24	A	253	ASN	0	0.003	-0.014	22.794	0.020	0.020	0.000	0.000	0.000	0.000
25	A	254	VAL	0	-0.017	-0.001	25.808	0.002	0.002	0.000	0.000	0.000	0.000
26	A	255	LYS	1	0.914	0.944	28.191	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	256	ARG	1	0.733	0.845	20.674	-0.173	-0.173	0.000	0.000	0.000	0.000
28	A	257	SER	0	-0.041	-0.009	25.166	0.015	0.015	0.000	0.000	0.000	0.000
29	A	258	SER	0	0.025	-0.010	25.911	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	259	VAL	0	-0.014	-0.001	25.442	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	260	VAL	0	-0.002	-0.001	25.485	0.007	0.007	0.000	0.000	0.000	0.000
32	A	261	VAL	0	0.023	0.006	22.527	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	262	ALA	0	0.001	-0.006	24.082	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	263	ALA	0	-0.010	-0.011	25.852	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	264	ALA	0	0.031	0.005	27.492	0.002	0.002	0.000	0.000	0.000	0.000
36	A	265	THR	0	-0.049	-0.029	30.653	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	266	HIS	0	0.015	0.026	26.099	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	267	ILE	0	0.012	-0.005	21.129	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	268	ALA	0	-0.028	-0.016	24.132	0.001	0.001	0.000	0.000	0.000	0.000
40	A	269	ILE	0	-0.016	0.007	18.810	0.003	0.003	0.000	0.000	0.000	0.000
41	A	270	GLY	0	0.048	0.035	21.717	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	271	ILE	0	-0.021	-0.022	19.396	0.011	0.011	0.000	0.000	0.000	0.000
43	A	272	LEU	0	0.023	0.023	21.668	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	273	TYR	0	-0.005	-0.008	21.963	0.017	0.017	0.000	0.000	0.000	0.000
45	A	274	LYS	1	0.901	0.937	24.266	-0.137	-0.137	0.000	0.000	0.000	0.000
46	A	275	ARG	1	0.904	0.949	23.642	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	276	GLY	0	0.008	0.007	26.351	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	277	GLU	-1	-0.800	-0.874	26.150	0.144	0.144	0.000	0.000	0.000	0.000
49	A	278	THR	0	0.002	0.001	21.457	0.018	0.018	0.000	0.000	0.000	0.000
50	A	279	PRO	0	-0.032	-0.002	18.736	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	280	LEU	0	0.014	-0.006	15.929	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	281	PRO	0	0.017	0.000	19.028	0.015	0.015	0.000	0.000	0.000	0.000
53	A	282	LEU	0	-0.007	0.008	17.243	0.020	0.020	0.000	0.000	0.000	0.000
54	A	283	VAL	0	0.012	0.011	15.889	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	284	THR	0	-0.034	-0.027	17.952	0.031	0.031	0.000	0.000	0.000	0.000
56	A	285	PHE	0	0.017	0.007	20.243	0.009	0.009	0.000	0.000	0.000	0.000
57	A	286	LYS	1	0.830	0.891	13.572	0.009	0.009	0.000	0.000	0.000	0.000
58	A	287	TYR	0	0.032	0.027	20.472	0.011	0.011	0.000	0.000	0.000	0.000
59	A	288	THR	0	0.010	-0.027	22.571	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	289	ASP	-1	-0.842	-0.898	25.369	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	290	ALA	0	0.022	0.005	28.785	0.004	0.004	0.000	0.000	0.000	0.000
62	A	291	GLN	0	0.022	0.012	25.637	0.006	0.006	0.000	0.000	0.000	0.000
63	A	292	VAL	0	-0.016	0.001	27.042	0.007	0.007	0.000	0.000	0.000	0.000
64	A	293	GLN	0	-0.012	-0.013	29.467	0.000	0.000	0.000	0.000	0.000	0.000
65	A	294	THR	0	-0.004	0.008	31.532	0.004	0.004	0.000	0.000	0.000	0.000
66	A	295	VAL	0	0.027	-0.001	27.181	0.005	0.005	0.000	0.000	0.000	0.000
67	A	296	ARG	1	0.890	0.951	29.747	0.023	0.023	0.000	0.000	0.000	0.000
68	A	297	LYS	1	0.888	0.936	33.006	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	298	ILE	0	-0.009	-0.012	31.614	0.002	0.002	0.000	0.000	0.000	0.000
70	A	299	ALA	0	-0.016	-0.011	31.364	0.004	0.004	0.000	0.000	0.000	0.000
71	A	300	GLU	-1	-0.922	-0.960	33.118	0.013	0.013	0.000	0.000	0.000	0.000
72	A	301	GLU	-1	-0.823	-0.881	36.625	0.032	0.032	0.000	0.000	0.000	0.000
73	A	302	GLU	-1	-0.841	-0.909	33.074	0.059	0.059	0.000	0.000	0.000	0.000
74	A	303	GLY	0	0.000	0.020	35.413	0.004	0.004	0.000	0.000	0.000	0.000
75	A	304	VAL	0	-0.051	-0.015	29.239	0.001	0.001	0.000	0.000	0.000	0.000
76	A	305	PRO	0	0.012	0.015	30.864	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	306	ILE	0	0.012	-0.015	28.753	0.002	0.002	0.000	0.000	0.000	0.000
78	A	307	LEU	0	-0.023	0.003	26.890	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	308	GLN	0	0.032	0.014	28.301	0.002	0.002	0.000	0.000	0.000	0.000
80	A	309	ARG	1	0.834	0.877	24.817	0.041	0.041	0.000	0.000	0.000	0.000
81	A	310	ILE	0	0.042	0.021	24.195	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	311	PRO	0	0.015	0.005	22.525	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	312	LEU	0	0.066	0.048	18.893	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	313	ALA	0	0.006	0.004	19.411	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	314	ARG	1	0.972	0.974	19.825	0.140	0.140	0.000	0.000	0.000	0.000
86	A	315	ALA	0	0.028	0.026	16.233	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	316	LEU	0	0.007	-0.010	14.869	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	317	TYR	0	0.016	0.003	15.357	0.018	0.018	0.000	0.000	0.000	0.000
89	A	318	TRP	0	0.000	0.011	14.331	0.014	0.014	0.000	0.000	0.000	0.000
90	A	319	ASP	-1	-0.818	-0.912	9.359	-0.822	-0.822	0.000	0.000	0.000	0.000
91	A	320	ALA	0	-0.009	0.010	10.110	0.028	0.028	0.000	0.000	0.000	0.000
92	A	321	LEU	0	-0.037	-0.015	7.873	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	322	VAL	0	0.027	0.028	12.077	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	323	ASP	-1	-0.789	-0.864	14.687	0.301	0.301	0.000	0.000	0.000	0.000
95	A	324	HIS	0	-0.019	-0.009	10.313	0.278	0.278	0.000	0.000	0.000	0.000
96	A	325	TYR	0	0.008	-0.008	13.609	-0.086	-0.086	0.000	0.000	0.000	0.000
97	A	326	ILE	0	-0.008	0.004	12.881	0.014	0.014	0.000	0.000	0.000	0.000
98	A	327	PRO	0	0.011	0.000	11.165	0.040	0.040	0.000	0.000	0.000	0.000
99	A	328	ALA	0	0.027	0.002	11.577	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	329	GLU	-1	-0.870	-0.921	12.965	-0.397	-0.397	0.000	0.000	0.000	0.000
101	A	330	GLN	0	-0.030	-0.035	14.877	0.055	0.055	0.000	0.000	0.000	0.000
102	A	331	ILE	0	-0.007	0.013	15.462	0.034	0.034	0.000	0.000	0.000	0.000
103	A	332	GLU	-1	-0.915	-0.949	18.609	-0.077	-0.077	0.000	0.000	0.000	0.000
104	A	333	ALA	0	0.039	0.013	20.844	0.012	0.012	0.000	0.000	0.000	0.000
105	A	334	THR	0	-0.001	-0.026	19.259	0.013	0.013	0.000	0.000	0.000	0.000
106	A	335	ALA	0	0.011	0.002	21.896	0.014	0.014	0.000	0.000	0.000	0.000
107	A	336	GLU	-1	-0.911	-0.923	24.130	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	337	VAL	0	0.019	0.004	24.718	0.004	0.004	0.000	0.000	0.000	0.000
109	A	338	LEU	0	-0.018	-0.008	23.193	0.006	0.006	0.000	0.000	0.000	0.000
110	A	339	ARG	1	0.988	0.999	25.894	0.019	0.019	0.000	0.000	0.000	0.000
111	A	340	TRP	0	-0.058	-0.019	29.636	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	341	LEU	0	0.023	0.007	28.357	0.001	0.001	0.000	0.000	0.000	0.000
113	A	342	GLU	-1	-0.938	-0.972	30.879	0.053	0.053	0.000	0.000	0.000	0.000
114	A	343	ARG	1	0.841	0.927	32.404	0.002	0.002	0.000	0.000	0.000	0.000
115	A	344	GLN	0	-0.061	-0.015	33.950	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:230:GLY)