FMO DATABASE

FMODB ID: 984N2

Calculation Name: 2JAA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JAA

Chain ID: A

ChEMBL ID:

UniProt ID: P18013

Base Structure: X-ray

Registration Date: 2023-09-21

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1548176.273761
FMO2-HF: Nuclear repulsion	1482057.771001
FMO2-HF: Total energy	-66118.50276
FMO2-MP2: Total energy	-66311.851858

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:128:MET)

Summations of interaction energy for fragment #1(A:128:MET)

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.
-1.251	1.364	-0.016	-1.461	-1.137	0.002

Interaction energy analysis for fragmet #1(A:128:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.013

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	130	SER	0	-0.027	-0.030	3.873	-1.375	1.240	-0.016	-1.461	-1.137	0.002
4	A	131	HIS	0	0.030	0.026	5.468	0.352	0.352	0.000	0.000	0.000	0.000
5	A	132	ARG	1	0.994	0.993	7.892	-0.539	-0.539	0.000	0.000	0.000	0.000
6	A	133	GLU	-1	-0.872	-0.945	9.180	-0.377	-0.377	0.000	0.000	0.000	0.000
7	A	134	LEU	0	-0.017	-0.001	8.134	-0.102	-0.102	0.000	0.000	0.000	0.000
8	A	135	TRP	0	0.061	0.030	11.076	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	136	ALA	0	0.023	0.015	13.703	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	137	LYS	1	0.961	0.974	10.543	0.763	0.763	0.000	0.000	0.000	0.000
11	A	138	ILE	0	0.004	0.011	14.808	0.002	0.002	0.000	0.000	0.000	0.000
12	A	139	ALA	0	-0.024	-0.006	17.188	0.015	0.015	0.000	0.000	0.000	0.000
13	A	140	ASN	0	-0.019	-0.007	18.615	0.014	0.014	0.000	0.000	0.000	0.000
14	A	141	SER	0	0.021	0.000	18.248	0.009	0.009	0.000	0.000	0.000	0.000
15	A	142	ILE	0	-0.017	0.006	20.885	0.013	0.013	0.000	0.000	0.000	0.000
16	A	143	ASN	0	-0.022	-0.018	23.200	0.021	0.021	0.000	0.000	0.000	0.000
17	A	144	ASP	-1	-0.836	-0.912	23.244	-0.165	-0.165	0.000	0.000	0.000	0.000
18	A	145	ILE	0	-0.072	-0.039	22.809	0.005	0.005	0.000	0.000	0.000	0.000
19	A	146	ASN	0	0.003	-0.033	26.289	0.009	0.009	0.000	0.000	0.000	0.000
20	A	147	GLU	-1	-0.864	-0.929	28.666	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	148	GLN	0	-0.012	0.019	28.620	0.006	0.006	0.000	0.000	0.000	0.000
22	A	149	TYR	0	-0.042	-0.028	29.462	0.006	0.006	0.000	0.000	0.000	0.000
23	A	150	LEU	0	-0.022	-0.008	30.320	0.007	0.007	0.000	0.000	0.000	0.000
24	A	151	LYS	1	0.935	0.954	32.424	0.057	0.057	0.000	0.000	0.000	0.000
25	A	152	VAL	0	-0.007	0.014	34.162	0.005	0.005	0.000	0.000	0.000	0.000
26	A	153	TYR	0	-0.024	-0.017	34.379	0.007	0.007	0.000	0.000	0.000	0.000
27	A	154	GLU	-1	-0.945	-0.965	36.936	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	155	HIS	0	0.041	0.040	38.794	0.005	0.005	0.000	0.000	0.000	0.000
29	A	156	ALA	0	0.018	0.014	40.339	0.003	0.003	0.000	0.000	0.000	0.000
30	A	157	VAL	0	0.026	-0.007	40.865	0.003	0.003	0.000	0.000	0.000	0.000
31	A	158	SER	0	-0.006	0.005	42.845	0.004	0.004	0.000	0.000	0.000	0.000
32	A	159	SER	0	0.009	-0.037	44.163	0.002	0.002	0.000	0.000	0.000	0.000
33	A	160	TYR	0	0.005	0.005	46.206	0.002	0.002	0.000	0.000	0.000	0.000
34	A	161	THR	0	0.012	-0.007	46.496	0.003	0.003	0.000	0.000	0.000	0.000
35	A	162	GLN	0	-0.060	-0.030	48.118	0.003	0.003	0.000	0.000	0.000	0.000
36	A	163	MET	0	-0.027	-0.033	50.498	0.002	0.002	0.000	0.000	0.000	0.000
37	A	164	TYR	0	0.036	-0.003	51.913	0.001	0.001	0.000	0.000	0.000	0.000
38	A	165	GLN	0	-0.010	-0.007	51.655	0.002	0.002	0.000	0.000	0.000	0.000
39	A	166	ASP	-1	-0.841	-0.907	54.297	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	167	PHE	0	-0.009	-0.011	56.461	0.001	0.001	0.000	0.000	0.000	0.000
41	A	168	SER	0	-0.001	-0.016	56.462	0.001	0.001	0.000	0.000	0.000	0.000
42	A	169	ALA	0	-0.027	-0.011	58.761	0.001	0.001	0.000	0.000	0.000	0.000
43	A	170	VAL	0	-0.040	-0.018	60.803	0.001	0.001	0.000	0.000	0.000	0.000
44	A	171	LEU	0	0.007	0.005	60.819	0.000	0.000	0.000	0.000	0.000	0.000
45	A	172	SER	0	0.015	0.003	63.031	0.001	0.001	0.000	0.000	0.000	0.000
46	A	173	SER	0	-0.042	-0.022	64.879	0.001	0.001	0.000	0.000	0.000	0.000
47	A	174	LEU	0	-0.044	-0.054	66.058	0.000	0.000	0.000	0.000	0.000	0.000
48	A	175	ALA	0	-0.013	0.011	67.889	0.000	0.000	0.000	0.000	0.000	0.000
49	A	176	GLY	0	-0.033	-0.006	69.675	0.000	0.000	0.000	0.000	0.000	0.000
50	A	177	TRP	0	-0.046	0.018	67.557	0.000	0.000	0.000	0.000	0.000	0.000
51	A	192	VAL	0	0.035	0.007	71.953	0.000	0.000	0.000	0.000	0.000	0.000
52	A	193	ASN	0	0.038	0.001	71.482	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	194	SER	0	0.016	-0.006	70.616	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	195	LEU	0	0.028	0.030	66.164	0.000	0.000	0.000	0.000	0.000	0.000
55	A	196	LYS	1	0.941	0.944	66.640	0.021	0.021	0.000	0.000	0.000	0.000
56	A	197	LYS	1	0.937	0.993	66.725	0.018	0.018	0.000	0.000	0.000	0.000
57	A	198	ALA	0	0.028	0.016	64.104	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	199	LEU	0	-0.034	-0.021	62.109	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	200	GLU	-1	-0.941	-0.987	61.416	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	201	GLU	-1	-0.861	-0.924	61.930	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	202	LEU	0	-0.077	-0.027	56.854	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	203	LYS	1	0.766	0.875	57.214	0.029	0.029	0.000	0.000	0.000	0.000
63	A	204	GLU	-1	-0.801	-0.927	57.283	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	205	LYS	1	0.874	0.946	54.966	0.022	0.022	0.000	0.000	0.000	0.000
65	A	206	TYR	0	-0.062	-0.049	51.737	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	207	LYS	1	0.858	0.971	51.786	0.030	0.030	0.000	0.000	0.000	0.000
67	A	208	ASP	-1	-0.939	-0.962	51.288	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	209	LYS	1	0.869	0.952	48.749	0.031	0.031	0.000	0.000	0.000	0.000
69	A	210	PRO	0	-0.023	-0.002	44.533	0.000	0.000	0.000	0.000	0.000	0.000
70	A	211	LEU	0	-0.032	0.011	42.802	0.000	0.000	0.000	0.000	0.000	0.000
71	A	212	TYR	0	0.000	0.015	35.347	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	213	PRO	0	-0.034	-0.028	38.724	0.000	0.000	0.000	0.000	0.000	0.000
73	A	214	ALA	0	0.058	0.000	40.636	0.003	0.003	0.000	0.000	0.000	0.000
74	A	215	ASN	0	0.044	0.040	41.396	0.006	0.006	0.000	0.000	0.000	0.000
75	A	216	ASN	0	-0.031	-0.011	37.564	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	217	THR	0	-0.029	-0.013	40.274	0.001	0.001	0.000	0.000	0.000	0.000
77	A	218	VAL	0	0.039	0.018	37.181	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	219	SER	0	0.043	0.020	36.708	0.000	0.000	0.000	0.000	0.000	0.000
79	A	220	GLN	0	0.072	0.021	38.740	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	221	GLU	-1	-0.945	-0.962	34.686	-0.114	-0.114	0.000	0.000	0.000	0.000
81	A	222	GLN	0	0.074	0.016	33.562	0.000	0.000	0.000	0.000	0.000	0.000
82	A	223	ALA	0	0.007	0.010	36.779	0.001	0.001	0.000	0.000	0.000	0.000
83	A	224	ASN	0	-0.025	-0.025	39.248	0.004	0.004	0.000	0.000	0.000	0.000
84	A	225	LYS	1	0.921	0.972	33.778	0.104	0.104	0.000	0.000	0.000	0.000
85	A	226	TRP	0	0.069	0.046	33.423	0.003	0.003	0.000	0.000	0.000	0.000
86	A	227	LEU	0	-0.041	0.029	37.877	0.005	0.005	0.000	0.000	0.000	0.000
87	A	228	THR	0	-0.015	-0.033	38.042	0.004	0.004	0.000	0.000	0.000	0.000
88	A	229	GLU	-1	-0.960	-0.958	33.867	-0.088	-0.088	0.000	0.000	0.000	0.000
89	A	230	LEU	0	-0.032	-0.042	37.929	0.004	0.004	0.000	0.000	0.000	0.000
90	A	231	GLY	0	0.040	0.017	40.722	0.004	0.004	0.000	0.000	0.000	0.000
91	A	232	GLY	0	-0.013	-0.016	43.150	0.002	0.002	0.000	0.000	0.000	0.000
92	A	233	THR	0	-0.062	-0.049	45.067	0.002	0.002	0.000	0.000	0.000	0.000
93	A	234	ILE	0	-0.007	0.007	45.027	0.002	0.002	0.000	0.000	0.000	0.000
94	A	235	GLY	0	0.001	-0.011	45.859	0.002	0.002	0.000	0.000	0.000	0.000
95	A	236	LYS	1	0.877	0.977	46.788	0.039	0.039	0.000	0.000	0.000	0.000
96	A	237	VAL	0	-0.004	0.004	43.752	0.001	0.001	0.000	0.000	0.000	0.000
97	A	238	SER	0	-0.031	-0.035	45.962	0.002	0.002	0.000	0.000	0.000	0.000
98	A	239	GLN	0	0.013	0.012	46.767	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	240	LYS	1	1.004	0.992	45.846	0.052	0.052	0.000	0.000	0.000	0.000
100	A	241	ASN	0	-0.059	-0.026	46.089	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	242	GLY	0	0.041	0.026	46.982	0.000	0.000	0.000	0.000	0.000	0.000
102	A	243	GLY	0	-0.025	0.006	43.313	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	244	TYR	0	-0.017	-0.034	42.143	0.001	0.001	0.000	0.000	0.000	0.000
104	A	245	VAL	0	0.033	0.026	41.850	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	246	VAL	0	0.010	0.006	41.642	0.001	0.001	0.000	0.000	0.000	0.000
106	A	247	SER	0	0.031	0.015	44.031	0.002	0.002	0.000	0.000	0.000	0.000
107	A	248	ILE	0	0.048	0.040	47.475	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	249	ASN	0	0.025	-0.018	48.742	0.002	0.002	0.000	0.000	0.000	0.000
109	A	250	MET	0	-0.007	-0.011	50.913	0.002	0.002	0.000	0.000	0.000	0.000
110	A	251	THR	0	-0.058	-0.025	54.020	0.001	0.001	0.000	0.000	0.000	0.000
111	A	252	PRO	0	0.068	0.041	54.500	0.001	0.001	0.000	0.000	0.000	0.000
112	A	253	ILE	0	0.022	-0.001	57.201	0.001	0.001	0.000	0.000	0.000	0.000
113	A	254	ASP	-1	-0.810	-0.932	58.410	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	255	ASN	0	0.006	0.010	60.034	0.000	0.000	0.000	0.000	0.000	0.000
115	A	256	MET	0	0.007	0.021	59.876	0.001	0.001	0.000	0.000	0.000	0.000
116	A	257	LEU	0	0.008	0.025	61.953	0.001	0.001	0.000	0.000	0.000	0.000
117	A	258	LYS	1	0.913	0.965	63.763	0.028	0.028	0.000	0.000	0.000	0.000
118	A	259	SER	0	-0.073	-0.031	66.105	0.000	0.000	0.000	0.000	0.000	0.000
119	A	260	LEU	0	-0.095	-0.019	66.668	0.001	0.001	0.000	0.000	0.000	0.000
120	A	273	ASN	0	0.095	0.027	77.276	0.000	0.000	0.000	0.000	0.000	0.000
121	A	274	ALA	0	0.033	0.023	75.687	0.000	0.000	0.000	0.000	0.000	0.000
122	A	275	LYS	1	0.994	0.985	75.053	0.016	0.016	0.000	0.000	0.000	0.000
123	A	276	TYR	0	0.012	0.008	71.949	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	277	GLN	0	0.017	-0.007	71.693	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	278	ALA	0	0.000	0.022	70.433	0.000	0.000	0.000	0.000	0.000	0.000
126	A	279	TRP	0	0.009	0.011	68.318	0.000	0.000	0.000	0.000	0.000	0.000
127	A	280	ASN	0	0.008	-0.015	67.562	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	281	ALA	0	-0.013	0.027	66.369	0.000	0.000	0.000	0.000	0.000	0.000
129	A	282	GLY	0	0.017	0.005	64.219	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	283	PHE	0	-0.025	-0.028	62.864	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	284	SER	0	-0.017	-0.037	62.140	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	285	ALA	0	0.012	0.015	60.593	0.000	0.000	0.000	0.000	0.000	0.000
133	A	286	GLU	-1	-0.890	-0.958	57.611	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	287	ASP	-1	-0.903	-0.955	57.374	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	288	GLU	-1	-0.784	-0.915	56.092	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	289	THR	0	-0.066	-0.018	53.293	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	290	MET	0	-0.036	-0.015	52.214	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	291	LYS	1	0.931	0.993	51.428	0.019	0.019	0.000	0.000	0.000	0.000
139	A	292	ASN	0	0.005	-0.017	50.545	0.001	0.001	0.000	0.000	0.000	0.000
140	A	293	ASN	0	-0.023	-0.025	47.869	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	294	LEU	0	-0.025	-0.002	46.568	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	295	GLN	0	0.024	0.012	45.997	0.000	0.000	0.000	0.000	0.000	0.000
143	A	296	THR	0	-0.059	-0.011	44.414	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	297	LEU	0	0.022	0.015	40.913	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	298	VAL	0	0.043	0.017	41.047	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	299	GLN	0	0.008	-0.003	40.147	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	300	LYS	1	0.874	0.949	38.026	0.056	0.056	0.000	0.000	0.000	0.000
148	A	301	TYR	0	0.008	0.019	35.991	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	302	SER	0	-0.074	-0.044	36.018	0.000	0.000	0.000	0.000	0.000	0.000
150	A	303	ASN	0	0.013	0.008	34.949	0.005	0.005	0.000	0.000	0.000	0.000
151	A	304	ALA	0	0.018	0.021	31.951	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	305	ASN	0	0.016	0.003	30.992	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	306	SER	0	0.055	0.035	31.124	0.000	0.000	0.000	0.000	0.000	0.000
154	A	307	ILE	0	-0.018	-0.014	27.742	0.001	0.001	0.000	0.000	0.000	0.000
155	A	308	PHE	0	-0.013	-0.008	25.539	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	309	ASP	-1	-0.879	-0.946	26.254	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	310	ASN	0	-0.022	-0.037	26.554	0.013	0.013	0.000	0.000	0.000	0.000
158	A	311	LEU	0	0.014	0.007	21.447	0.003	0.003	0.000	0.000	0.000	0.000
159	A	312	VAL	0	0.014	0.013	21.864	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	313	LYS	1	0.902	0.954	21.743	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	314	VAL	0	0.009	0.009	20.157	0.016	0.016	0.000	0.000	0.000	0.000
162	A	315	LEU	0	-0.011	-0.006	17.128	0.001	0.001	0.000	0.000	0.000	0.000
163	A	316	SER	0	-0.063	-0.031	16.994	0.016	0.016	0.000	0.000	0.000	0.000
164	A	317	SER	0	-0.019	-0.013	18.352	0.024	0.024	0.000	0.000	0.000	0.000
165	A	318	THR	0	-0.053	-0.010	13.602	0.019	0.019	0.000	0.000	0.000	0.000
166	A	319	ILE	0	-0.077	-0.061	11.752	0.053	0.053	0.000	0.000	0.000	0.000
167	A	320	SER	0	0.000	0.037	13.934	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:128:MET)