FMO DATABASE

FMODB ID: 82R8Y

Calculation Name: 2J49-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J49

Chain ID: A

ChEMBL ID:

UniProt ID: P38129

Base Structure: X-ray

Registration Date: 2023-06-19

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1306108.684854
FMO2-HF: Nuclear repulsion	1251556.633646
FMO2-HF: Total energy	-54552.051208
FMO2-MP2: Total energy	-54713.68448

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:149:PRO)

Summations of interaction energy for fragment #1(A:149: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.
-3.632	-1.425	11.819	-5.443	-8.583	-0.001

Interaction energy analysis for fragmet #1(A:149:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.018

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	151	ASN	0	-0.067	-0.047	2.024	3.133	1.557	9.223	-3.446	-4.200	0.002
4	A	152	TYR	0	0.086	0.044	2.787	-4.506	-1.838	2.501	-1.766	-3.404	-0.002
5	A	153	ILE	0	-0.009	-0.007	5.411	-0.257	-0.257	0.000	0.000	0.000	0.000
6	A	154	ARG	1	0.945	0.978	7.545	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	155	ALA	0	0.050	0.022	7.544	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	156	TYR	0	0.051	0.021	9.347	-0.109	-0.109	0.000	0.000	0.000	0.000
9	A	157	SER	0	-0.018	0.000	11.413	-0.139	-0.139	0.000	0.000	0.000	0.000
10	A	158	MET	0	-0.060	-0.011	12.035	-0.079	-0.079	0.000	0.000	0.000	0.000
11	A	159	LEU	0	0.012	0.009	13.686	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	160	LYS	1	0.840	0.902	15.392	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	161	ASN	0	-0.009	-0.008	17.155	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	162	TRP	0	0.047	0.047	18.439	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	163	VAL	0	0.016	0.014	19.249	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	164	ASP	-1	-0.835	-0.926	21.129	0.145	0.145	0.000	0.000	0.000	0.000
17	A	165	SER	0	-0.092	-0.054	22.581	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	166	SER	0	-0.016	-0.012	23.479	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	167	LEU	0	-0.015	-0.013	25.933	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	168	GLU	-1	-0.772	-0.893	29.010	0.124	0.124	0.000	0.000	0.000	0.000
21	A	169	ILE	0	-0.058	-0.021	30.807	0.002	0.002	0.000	0.000	0.000	0.000
22	A	170	TYR	0	0.005	-0.010	26.953	0.003	0.003	0.000	0.000	0.000	0.000
23	A	171	LYS	1	0.835	0.915	25.357	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	172	PRO	0	0.016	0.028	25.561	0.014	0.014	0.000	0.000	0.000	0.000
25	A	173	GLU	-1	-0.768	-0.868	26.071	0.193	0.193	0.000	0.000	0.000	0.000
26	A	174	LEU	0	-0.027	-0.016	21.698	0.024	0.024	0.000	0.000	0.000	0.000
27	A	175	SER	0	0.007	-0.018	21.270	0.028	0.028	0.000	0.000	0.000	0.000
28	A	176	TYR	0	-0.045	-0.020	21.843	0.008	0.008	0.000	0.000	0.000	0.000
29	A	177	ILE	0	-0.007	-0.006	18.854	0.016	0.016	0.000	0.000	0.000	0.000
30	A	178	MET	0	0.011	0.008	15.927	0.071	0.071	0.000	0.000	0.000	0.000
31	A	179	TYR	0	-0.047	-0.037	16.322	0.051	0.051	0.000	0.000	0.000	0.000
32	A	180	PRO	0	0.007	0.001	16.545	0.029	0.029	0.000	0.000	0.000	0.000
33	A	181	ILE	0	0.005	0.008	12.647	0.074	0.074	0.000	0.000	0.000	0.000
34	A	182	PHE	0	0.001	0.003	12.083	0.140	0.140	0.000	0.000	0.000	0.000
35	A	183	ILE	0	0.005	0.014	11.714	0.068	0.068	0.000	0.000	0.000	0.000
36	A	184	TYR	0	0.009	-0.015	12.128	0.032	0.032	0.000	0.000	0.000	0.000
37	A	185	LEU	0	-0.020	-0.002	7.241	0.224	0.224	0.000	0.000	0.000	0.000
38	A	186	PHE	0	0.020	0.003	7.362	0.150	0.150	0.000	0.000	0.000	0.000
39	A	187	LEU	0	0.015	0.010	8.995	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	188	ASN	0	-0.028	-0.019	6.340	0.115	0.115	0.000	0.000	0.000	0.000
41	A	189	LEU	0	-0.011	0.016	3.166	-0.341	0.092	0.090	-0.131	-0.392	-0.001
42	A	190	VAL	0	-0.010	0.012	5.961	-0.220	-0.220	0.000	0.000	0.000	0.000
43	A	191	ALA	0	-0.040	-0.016	8.655	-0.105	-0.105	0.000	0.000	0.000	0.000
44	A	192	LYS	1	0.805	0.894	3.717	-2.516	-2.073	0.007	-0.078	-0.372	0.000
45	A	193	ASN	0	0.010	-0.010	4.229	-0.401	-0.244	-0.001	-0.020	-0.136	0.000
46	A	194	PRO	0	0.146	0.070	5.989	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	195	VAL	0	-0.065	-0.006	8.535	0.025	0.025	0.000	0.000	0.000	0.000
48	A	196	TYR	0	0.004	-0.022	5.295	-0.138	-0.138	0.000	0.000	0.000	0.000
49	A	197	ALA	0	0.015	0.023	7.330	0.124	0.124	0.000	0.000	0.000	0.000
50	A	198	ARG	1	0.947	0.969	8.602	0.205	0.205	0.000	0.000	0.000	0.000
51	A	199	ARG	1	0.972	0.990	8.964	0.732	0.732	0.000	0.000	0.000	0.000
52	A	200	PHE	0	-0.030	-0.013	7.888	0.034	0.034	0.000	0.000	0.000	0.000
53	A	201	PHE	0	0.033	0.010	10.137	0.061	0.061	0.000	0.000	0.000	0.000
54	A	202	ASP	-1	-0.885	-0.955	12.998	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	203	ARG	1	0.854	0.931	12.874	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	204	PHE	0	-0.010	-0.018	10.438	0.003	0.003	0.000	0.000	0.000	0.000
57	A	205	SER	0	0.042	0.026	15.343	0.016	0.016	0.000	0.000	0.000	0.000
58	A	206	PRO	0	-0.051	-0.039	17.362	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	207	ASP	-1	-0.823	-0.902	18.577	0.173	0.173	0.000	0.000	0.000	0.000
60	A	208	PHE	0	0.035	0.020	16.473	0.006	0.006	0.000	0.000	0.000	0.000
61	A	209	LYS	1	0.838	0.919	19.858	-0.096	-0.096	0.000	0.000	0.000	0.000
62	A	210	ASP	-1	-0.886	-0.940	24.004	0.091	0.091	0.000	0.000	0.000	0.000
63	A	211	PHE	0	-0.020	-0.014	25.224	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	212	HIS	1	0.842	0.904	22.196	-0.186	-0.186	0.000	0.000	0.000	0.000
65	A	213	GLY	0	0.046	0.039	23.132	0.005	0.005	0.000	0.000	0.000	0.000
66	A	214	SER	0	-0.036	-0.013	24.367	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	215	GLU	-1	-0.764	-0.849	21.182	0.184	0.184	0.000	0.000	0.000	0.000
68	A	216	ILE	0	-0.003	-0.008	18.232	0.004	0.004	0.000	0.000	0.000	0.000
69	A	217	ASN	0	0.006	-0.019	20.029	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	218	ARG	1	0.833	0.898	22.496	-0.118	-0.118	0.000	0.000	0.000	0.000
71	A	219	LEU	0	0.010	0.021	16.700	0.002	0.002	0.000	0.000	0.000	0.000
72	A	220	PHE	0	-0.013	0.006	17.166	0.008	0.008	0.000	0.000	0.000	0.000
73	A	221	SER	0	-0.015	0.004	17.956	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	222	VAL	0	-0.032	-0.006	14.298	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	223	ASN	0	-0.035	-0.019	14.133	0.012	0.012	0.000	0.000	0.000	0.000
76	A	224	SER	0	0.009	-0.025	12.510	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	225	ILE	0	0.031	0.001	10.989	0.027	0.027	0.000	0.000	0.000	0.000
78	A	226	ASP	-1	-0.897	-0.938	14.139	0.097	0.097	0.000	0.000	0.000	0.000
79	A	227	HIS	0	-0.011	-0.027	16.918	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	228	ILE	0	-0.046	-0.020	13.019	0.009	0.009	0.000	0.000	0.000	0.000
81	A	229	LYS	1	0.930	0.954	17.146	-0.166	-0.166	0.000	0.000	0.000	0.000
82	A	230	GLU	-1	-0.893	-0.907	20.496	0.066	0.066	0.000	0.000	0.000	0.000
83	A	231	ASN	0	-0.028	-0.021	19.470	0.004	0.004	0.000	0.000	0.000	0.000
84	A	232	GLU	-1	-0.774	-0.878	21.110	0.128	0.128	0.000	0.000	0.000	0.000
85	A	233	VAL	0	-0.014	0.000	20.063	0.012	0.012	0.000	0.000	0.000	0.000
86	A	234	ALA	0	0.014	0.003	16.694	0.026	0.026	0.000	0.000	0.000	0.000
87	A	235	SER	0	-0.005	-0.009	18.230	0.029	0.029	0.000	0.000	0.000	0.000
88	A	236	ALA	0	-0.035	-0.012	20.566	0.012	0.012	0.000	0.000	0.000	0.000
89	A	237	PHE	0	-0.017	-0.011	17.072	0.008	0.008	0.000	0.000	0.000	0.000
90	A	238	GLN	0	-0.025	-0.018	14.515	0.072	0.072	0.000	0.000	0.000	0.000
91	A	239	SER	0	-0.025	-0.007	18.501	0.002	0.002	0.000	0.000	0.000	0.000
92	A	240	HIS	0	-0.040	-0.008	21.413	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	241	LYS	1	0.849	0.927	20.083	-0.327	-0.327	0.000	0.000	0.000	0.000
94	A	242	TYR	0	0.016	0.004	19.579	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	243	ARG	1	0.946	0.972	21.353	-0.177	-0.177	0.000	0.000	0.000	0.000
96	A	244	ILE	0	-0.023	0.004	21.854	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	245	THR	0	0.003	0.003	24.886	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	246	MET	0	-0.053	-0.004	22.866	0.013	0.013	0.000	0.000	0.000	0.000
99	A	247	SER	0	0.061	0.026	27.796	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	248	LYS	1	0.919	0.939	28.010	-0.159	-0.159	0.000	0.000	0.000	0.000
101	A	249	THR	0	-0.018	-0.009	28.162	0.010	0.010	0.000	0.000	0.000	0.000
102	A	250	THR	0	0.033	-0.008	24.708	0.004	0.004	0.000	0.000	0.000	0.000
103	A	251	LEU	0	0.021	0.010	22.166	0.021	0.021	0.000	0.000	0.000	0.000
104	A	252	ASN	0	0.001	-0.003	23.045	0.008	0.008	0.000	0.000	0.000	0.000
105	A	253	LEU	0	0.024	0.026	23.992	0.009	0.009	0.000	0.000	0.000	0.000
106	A	254	LEU	0	0.025	0.015	17.943	0.009	0.009	0.000	0.000	0.000	0.000
107	A	255	LEU	0	-0.014	-0.018	18.512	0.037	0.037	0.000	0.000	0.000	0.000
108	A	256	TYR	0	-0.076	-0.036	19.561	0.022	0.022	0.000	0.000	0.000	0.000
109	A	257	PHE	0	0.036	0.017	16.484	0.012	0.012	0.000	0.000	0.000	0.000
110	A	258	LEU	0	-0.034	-0.018	14.004	0.025	0.025	0.000	0.000	0.000	0.000
111	A	259	ASN	0	-0.052	-0.040	15.440	0.062	0.062	0.000	0.000	0.000	0.000
112	A	260	GLU	-1	-0.847	-0.897	17.266	0.211	0.211	0.000	0.000	0.000	0.000
113	A	261	ASN	0	-0.045	-0.041	14.284	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	262	GLU	-1	-0.838	-0.898	12.858	0.488	0.488	0.000	0.000	0.000	0.000
115	A	263	SER	0	-0.022	-0.035	10.599	0.205	0.205	0.000	0.000	0.000	0.000
116	A	264	ILE	0	-0.109	-0.049	9.808	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	265	GLY	0	0.002	-0.016	8.024	0.077	0.077	0.000	0.000	0.000	0.000
118	A	266	GLY	0	0.001	0.011	8.915	0.262	0.262	0.000	0.000	0.000	0.000
119	A	267	SER	0	0.056	0.010	10.064	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	268	LEU	0	-0.048	-0.003	5.312	-0.139	-0.057	-0.001	-0.002	-0.079	0.000
121	A	269	ILE	0	0.001	-0.002	9.122	-0.142	-0.142	0.000	0.000	0.000	0.000
122	A	270	ILE	0	0.042	0.021	11.986	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	271	SER	0	-0.014	-0.001	10.495	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	272	VAL	0	-0.008	-0.003	10.248	-0.107	-0.107	0.000	0.000	0.000	0.000
125	A	273	ILE	0	0.003	-0.009	13.021	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	274	ASN	0	-0.034	-0.017	16.032	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	275	GLN	0	-0.078	-0.040	11.883	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	276	HIS	0	0.026	0.011	12.501	-0.104	-0.104	0.000	0.000	0.000	0.000
129	A	277	LEU	0	-0.026	0.005	16.192	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	278	ASP	-1	-0.886	-0.939	19.363	0.262	0.262	0.000	0.000	0.000	0.000
131	A	279	PRO	0	0.018	-0.010	21.996	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	280	ASN	0	-0.002	0.007	24.764	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	281	ILE	0	-0.004	-0.007	26.379	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	282	VAL	0	-0.020	0.003	29.271	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:149:PRO)