FMO DATABASE

FMODB ID: 76M9K

Calculation Name: 2B26-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B26

Chain ID: C

ChEMBL ID:

UniProt ID: P11146

Base Structure: X-ray

Registration Date: 2023-09-22

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-913935.36454
FMO2-HF: Nuclear repulsion	866780.102216
FMO2-HF: Total energy	-47155.262324
FMO2-MP2: Total energy	-47295.84253

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(C:190:LEU)

Summations of interaction energy for fragment #1(C:190:LEU)

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.
-9.239	-0.05	10.336	-5.711	-13.81	0.001

Interaction energy analysis for fragmet #1(C:190:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.000

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	C	192	ASP	-1	-0.836	-0.902	2.301	-2.386	0.587	1.046	-1.397	-2.622	0.004
4	C	193	LEU	0	-0.105	-0.026	2.198	0.519	0.960	5.094	-2.065	-3.470	-0.003
5	C	194	PHE	0	0.000	-0.020	4.007	0.069	0.447	0.000	-0.053	-0.325	0.000
6	C	195	VAL	0	0.016	0.003	5.414	0.608	0.608	0.000	0.000	0.000	0.000
7	C	196	GLY	0	-0.019	-0.003	7.748	0.303	0.303	0.000	0.000	0.000	0.000
8	C	197	LYS	1	0.830	0.897	6.335	1.033	1.033	0.000	0.000	0.000	0.000
9	C	198	LYS	1	0.916	0.967	8.147	0.125	0.125	0.000	0.000	0.000	0.000
10	C	199	LYS	1	0.899	0.949	7.284	-0.559	-0.559	0.000	0.000	0.000	0.000
11	C	200	SER	0	0.034	0.015	10.137	0.007	0.007	0.000	0.000	0.000	0.000
12	C	201	PHE	0	0.022	0.012	12.530	0.077	0.077	0.000	0.000	0.000	0.000
13	C	218	ASP	-1	-0.860	-0.926	15.614	0.044	0.044	0.000	0.000	0.000	0.000
14	C	219	ILE	0	0.003	0.002	11.751	-0.021	-0.021	0.000	0.000	0.000	0.000
15	C	220	GLN	0	-0.007	-0.006	12.094	0.000	0.000	0.000	0.000	0.000	0.000
16	C	221	LEU	0	-0.020	-0.016	6.567	0.048	0.048	0.000	0.000	0.000	0.000
17	C	222	LYS	1	0.965	0.986	10.455	0.015	0.015	0.000	0.000	0.000	0.000
18	C	223	PRO	0	0.009	-0.001	8.919	0.030	0.030	0.000	0.000	0.000	0.000
19	C	224	GLY	0	0.050	0.031	7.775	0.114	0.114	0.000	0.000	0.000	0.000
20	C	225	TRP	0	-0.063	-0.030	7.986	0.108	0.108	0.000	0.000	0.000	0.000
21	C	226	LYS	1	0.977	0.988	6.310	-0.121	-0.121	0.000	0.000	0.000	0.000
22	C	227	ALA	0	-0.026	-0.001	6.530	0.022	0.022	0.000	0.000	0.000	0.000
23	C	228	GLY	0	0.043	0.027	8.269	-0.103	-0.103	0.000	0.000	0.000	0.000
24	C	229	THR	0	-0.045	-0.004	11.563	-0.069	-0.069	0.000	0.000	0.000	0.000
25	C	252	VAL	0	0.006	-0.016	13.176	-0.012	-0.012	0.000	0.000	0.000	0.000
26	C	253	ILE	0	-0.046	-0.006	7.821	0.075	0.075	0.000	0.000	0.000	0.000
27	C	254	GLN	0	0.072	0.014	8.174	-0.169	-0.169	0.000	0.000	0.000	0.000
28	C	255	GLU	-1	-0.803	-0.889	2.700	-0.161	0.734	0.147	-0.190	-0.851	0.000
29	C	256	LYS	1	0.927	0.972	3.697	-4.803	-4.111	0.012	-0.219	-0.485	0.001
30	C	257	SER	0	0.024	0.008	3.295	-1.604	-0.723	0.043	-0.370	-0.554	-0.003
31	C	258	HIS	0	-0.001	-0.020	2.716	-0.673	0.753	0.447	-0.485	-1.388	0.000
32	C	259	PRO	0	-0.027	-0.002	4.724	-0.078	-0.017	-0.001	-0.007	-0.053	0.000
33	C	260	ASN	0	-0.003	-0.003	7.094	0.063	0.063	0.000	0.000	0.000	0.000
34	C	261	PHE	0	-0.016	-0.009	3.416	-0.335	0.036	0.015	-0.055	-0.330	0.000
35	C	262	LYS	1	0.966	0.978	4.057	0.070	0.268	0.000	-0.017	-0.180	0.000
36	C	263	ARG	1	0.794	0.897	2.973	-0.430	0.466	0.071	-0.196	-0.771	0.000
37	C	264	ASP	-1	-0.935	-0.964	4.902	0.056	0.097	-0.001	-0.006	-0.033	0.000
38	C	265	GLY	0	0.040	0.036	8.412	-0.039	-0.039	0.000	0.000	0.000	0.000
39	C	266	ASP	-1	-0.898	-0.979	7.640	-0.399	-0.399	0.000	0.000	0.000	0.000
40	C	267	ASP	-1	-0.775	-0.871	8.010	-0.422	-0.422	0.000	0.000	0.000	0.000
41	C	268	LEU	0	-0.020	-0.021	3.256	-0.466	-0.104	0.029	-0.073	-0.318	0.000
42	C	269	ILE	0	-0.046	-0.022	7.104	0.063	0.063	0.000	0.000	0.000	0.000
43	C	270	TYR	0	0.049	0.016	7.557	-0.010	-0.010	0.000	0.000	0.000	0.000
44	C	271	THR	0	-0.039	-0.014	9.666	0.024	0.024	0.000	0.000	0.000	0.000
45	C	272	LEU	0	0.009	-0.006	12.405	-0.004	-0.004	0.000	0.000	0.000	0.000
46	C	273	PRO	0	-0.004	-0.004	14.495	0.011	0.011	0.000	0.000	0.000	0.000
47	C	274	LEU	0	-0.034	-0.008	17.454	-0.012	-0.012	0.000	0.000	0.000	0.000
48	C	275	SER	0	0.038	0.016	21.078	0.014	0.014	0.000	0.000	0.000	0.000
49	C	276	PHE	0	0.105	0.034	24.445	-0.005	-0.005	0.000	0.000	0.000	0.000
50	C	277	LYS	1	0.992	0.990	27.213	0.037	0.037	0.000	0.000	0.000	0.000
51	C	278	GLU	-1	-0.800	-0.877	23.008	-0.081	-0.081	0.000	0.000	0.000	0.000
52	C	279	SER	0	-0.080	-0.022	25.050	-0.003	-0.003	0.000	0.000	0.000	0.000
53	C	280	LEU	0	0.017	-0.014	25.937	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	281	LEU	0	-0.017	-0.015	29.466	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	282	GLY	0	0.025	0.029	26.634	-0.003	-0.003	0.000	0.000	0.000	0.000
56	C	283	PHE	0	-0.052	-0.046	20.301	0.005	0.005	0.000	0.000	0.000	0.000
57	C	284	SER	0	-0.029	-0.024	23.385	-0.005	-0.005	0.000	0.000	0.000	0.000
58	C	285	LYS	1	0.837	0.921	18.659	0.103	0.103	0.000	0.000	0.000	0.000
59	C	286	THR	0	0.004	-0.007	17.478	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	287	ILE	0	0.011	0.010	10.957	0.009	0.009	0.000	0.000	0.000	0.000
61	C	288	GLN	0	0.012	0.008	10.603	0.020	0.020	0.000	0.000	0.000	0.000
62	C	289	THR	0	0.009	-0.029	9.809	-0.059	-0.059	0.000	0.000	0.000	0.000
63	C	290	ILE	0	0.028	0.002	2.822	-0.550	-0.048	0.130	-0.117	-0.515	-0.001
64	C	291	ASP	-1	-0.826	-0.871	6.766	-1.090	-1.090	0.000	0.000	0.000	0.000
65	C	292	GLY	0	-0.016	0.001	9.610	-0.003	-0.003	0.000	0.000	0.000	0.000
66	C	293	ARG	1	0.920	0.970	11.413	0.538	0.538	0.000	0.000	0.000	0.000
67	C	294	THR	0	0.024	0.028	13.222	-0.026	-0.026	0.000	0.000	0.000	0.000
68	C	295	LEU	0	-0.014	-0.017	13.809	0.033	0.033	0.000	0.000	0.000	0.000
69	C	296	PRO	0	-0.008	0.001	16.340	0.009	0.009	0.000	0.000	0.000	0.000
70	C	297	LEU	0	0.009	0.012	14.908	0.002	0.002	0.000	0.000	0.000	0.000
71	C	298	SER	0	-0.022	-0.027	19.572	0.015	0.015	0.000	0.000	0.000	0.000
72	C	299	ARG	1	0.828	0.915	22.332	0.102	0.102	0.000	0.000	0.000	0.000
73	C	300	VAL	0	0.034	0.003	25.299	0.003	0.003	0.000	0.000	0.000	0.000
74	C	301	GLN	0	0.045	0.038	27.760	0.008	0.008	0.000	0.000	0.000	0.000
75	C	302	PRO	0	0.079	0.057	27.389	-0.005	-0.005	0.000	0.000	0.000	0.000
76	C	303	VAL	0	-0.064	-0.022	22.471	-0.009	-0.009	0.000	0.000	0.000	0.000
77	C	304	GLN	0	0.050	0.023	24.939	0.003	0.003	0.000	0.000	0.000	0.000
78	C	305	PRO	0	0.029	0.004	23.133	-0.007	-0.007	0.000	0.000	0.000	0.000
79	C	306	SER	0	-0.014	-0.003	19.283	0.001	0.001	0.000	0.000	0.000	0.000
80	C	307	GLN	0	-0.003	0.015	19.881	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	308	THR	0	0.001	-0.014	16.124	-0.003	-0.003	0.000	0.000	0.000	0.000
82	C	309	SER	0	-0.039	-0.006	17.322	0.012	0.012	0.000	0.000	0.000	0.000
83	C	310	THR	0	-0.002	-0.014	15.428	-0.016	-0.016	0.000	0.000	0.000	0.000
84	C	311	TYR	0	0.010	0.013	14.253	0.026	0.026	0.000	0.000	0.000	0.000
85	C	312	PRO	0	0.062	0.014	14.274	-0.039	-0.039	0.000	0.000	0.000	0.000
86	C	313	GLY	0	0.017	0.025	13.739	-0.012	-0.012	0.000	0.000	0.000	0.000
87	C	314	GLN	0	-0.076	-0.060	11.661	-0.033	-0.033	0.000	0.000	0.000	0.000
88	C	315	GLY	0	-0.039	0.002	8.123	-0.070	-0.070	0.000	0.000	0.000	0.000
89	C	316	MET	0	-0.036	-0.019	2.390	0.009	-0.919	3.304	-0.461	-1.915	0.003
90	C	317	PRO	0	0.011	-0.005	6.707	0.162	0.162	0.000	0.000	0.000	0.000
91	C	318	THR	0	0.045	0.016	9.448	0.028	0.028	0.000	0.000	0.000	0.000
92	C	319	PRO	0	-0.013	-0.007	10.871	0.015	0.015	0.000	0.000	0.000	0.000
93	C	320	LYS	1	0.871	0.949	13.058	0.236	0.236	0.000	0.000	0.000	0.000
94	C	321	ASN	0	-0.012	-0.041	15.081	0.025	0.025	0.000	0.000	0.000	0.000
95	C	322	PRO	0	0.055	0.040	11.999	-0.003	-0.003	0.000	0.000	0.000	0.000
96	C	323	SER	0	-0.045	-0.006	13.511	-0.030	-0.030	0.000	0.000	0.000	0.000
97	C	324	GLN	0	0.002	-0.004	15.062	0.009	0.009	0.000	0.000	0.000	0.000
98	C	325	ARG	1	0.755	0.893	9.337	0.724	0.724	0.000	0.000	0.000	0.000
99	C	326	GLY	0	0.103	0.054	10.517	0.054	0.054	0.000	0.000	0.000	0.000
100	C	327	ASN	0	-0.058	-0.039	11.412	-0.048	-0.048	0.000	0.000	0.000	0.000
101	C	328	LEU	0	0.020	0.028	9.002	-0.043	-0.043	0.000	0.000	0.000	0.000
102	C	329	ILE	0	-0.035	-0.027	10.796	0.055	0.055	0.000	0.000	0.000	0.000
103	C	330	VAL	0	0.014	0.009	11.715	-0.017	-0.017	0.000	0.000	0.000	0.000
104	C	331	LYS	1	0.959	0.970	13.419	0.081	0.081	0.000	0.000	0.000	0.000
105	C	332	TYR	0	0.041	0.014	15.221	-0.012	-0.012	0.000	0.000	0.000	0.000
106	C	333	LYS	1	0.937	0.978	16.140	-0.014	-0.014	0.000	0.000	0.000	0.000
107	C	334	VAL	0	-0.008	-0.017	18.075	0.000	0.000	0.000	0.000	0.000	0.000
108	C	335	ASP	-1	-0.966	-0.977	21.639	0.014	0.014	0.000	0.000	0.000	0.000
109	C	336	TYR	0	-0.012	-0.011	23.558	-0.004	-0.004	0.000	0.000	0.000	0.000
110	C	337	PRO	0	-0.009	-0.010	26.841	0.005	0.005	0.000	0.000	0.000	0.000
111	C	338	ILE	0	0.032	0.030	28.560	0.001	0.001	0.000	0.000	0.000	0.000
112	C	339	SER	0	0.007	-0.003	31.030	0.003	0.003	0.000	0.000	0.000	0.000
113	C	340	LEU	0	-0.020	-0.001	34.274	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	341	ASN	0	0.028	0.009	36.650	0.001	0.001	0.000	0.000	0.000	0.000
115	C	342	ASP	-1	-0.813	-0.921	39.068	0.002	0.002	0.000	0.000	0.000	0.000
116	C	343	ALA	0	0.002	0.005	41.169	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	344	GLN	0	0.003	-0.002	34.255	0.001	0.001	0.000	0.000	0.000	0.000
118	C	345	LYS	1	0.892	0.957	39.039	-0.005	-0.005	0.000	0.000	0.000	0.000
119	C	346	ARG	1	0.978	0.967	40.748	0.008	0.008	0.000	0.000	0.000	0.000
120	C	347	ALA	0	-0.057	-0.019	40.086	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	348	ILE	0	-0.115	-0.042	35.948	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	349	ASP	-1	-0.923	-0.955	39.754	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:190:LEU)