FMO DATABASE

FMODB ID: MN95Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-914477.173674
FMO2-HF: Nuclear repulsion	867323.2121
FMO2-HF: Total energy	-47153.961575
FMO2-MP2: Total energy	-47294.716043

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.
-7.639	-3.271	17.336	-7.677	-14.026	0

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 : 0.005 / q_NPA : -0.035

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	-0.895	-0.946	2.582	1.394	4.175	0.415	-1.020	-2.176	0.004
4	C	193	LEU	0	-0.110	-0.012	2.037	0.859	-4.366	15.286	-4.953	-5.109	-0.003
5	C	194	PHE	0	-0.005	-0.026	3.869	-1.132	-0.733	0.002	-0.052	-0.349	0.000
6	C	195	VAL	0	0.012	0.003	5.151	0.171	0.255	-0.001	-0.003	-0.080	0.000
7	C	196	GLY	0	-0.032	-0.012	7.855	0.005	0.005	0.000	0.000	0.000	0.000
8	C	197	LYS	1	0.947	0.966	7.280	-0.870	-0.870	0.000	0.000	0.000	0.000
9	C	198	LYS	1	1.019	1.015	9.140	-0.140	-0.140	0.000	0.000	0.000	0.000
10	C	199	LYS	1	0.900	0.949	7.743	-1.517	-1.517	0.000	0.000	0.000	0.000
11	C	200	SER	0	0.032	0.012	11.102	-0.079	-0.079	0.000	0.000	0.000	0.000
12	C	201	PHE	0	0.022	0.014	13.320	0.041	0.041	0.000	0.000	0.000	0.000
13	C	218	ASP	-1	-0.936	-0.965	16.676	0.432	0.432	0.000	0.000	0.000	0.000
14	C	219	ILE	0	-0.005	-0.005	12.362	-0.032	-0.032	0.000	0.000	0.000	0.000
15	C	220	GLN	0	-0.007	-0.006	13.194	0.110	0.110	0.000	0.000	0.000	0.000
16	C	221	LEU	0	-0.034	-0.019	7.270	-0.061	-0.061	0.000	0.000	0.000	0.000
17	C	222	LYS	1	0.957	0.983	10.689	-0.329	-0.329	0.000	0.000	0.000	0.000
18	C	223	PRO	0	0.009	0.005	8.645	0.029	0.029	0.000	0.000	0.000	0.000
19	C	224	GLY	0	0.061	0.037	7.538	-0.051	-0.051	0.000	0.000	0.000	0.000
20	C	225	TRP	0	-0.058	-0.028	8.085	-0.027	-0.027	0.000	0.000	0.000	0.000
21	C	226	LYS	1	0.965	0.979	6.162	-0.187	-0.187	0.000	0.000	0.000	0.000
22	C	227	ALA	0	-0.003	0.016	6.658	0.003	0.003	0.000	0.000	0.000	0.000
23	C	228	GLY	0	0.037	0.026	8.426	-0.143	-0.143	0.000	0.000	0.000	0.000
24	C	229	THR	0	-0.038	-0.006	11.754	-0.011	-0.011	0.000	0.000	0.000	0.000
25	C	252	VAL	0	0.041	0.018	13.262	-0.022	-0.022	0.000	0.000	0.000	0.000
26	C	253	ILE	0	-0.090	-0.037	8.289	0.026	0.026	0.000	0.000	0.000	0.000
27	C	254	GLN	0	0.078	0.013	8.415	-0.033	-0.033	0.000	0.000	0.000	0.000
28	C	255	GLU	-1	-0.923	-0.969	3.010	-0.067	0.494	0.045	-0.087	-0.520	0.000
29	C	256	LYS	1	0.925	0.968	3.101	-1.740	-1.163	0.022	-0.133	-0.465	0.000
30	C	257	SER	0	0.026	0.009	3.856	-0.903	-0.479	0.004	-0.127	-0.300	-0.001
31	C	258	HIS	0	0.032	0.022	2.722	-1.205	0.040	0.292	-0.389	-1.148	-0.001
32	C	259	PRO	0	-0.028	0.003	4.759	0.133	0.198	-0.001	-0.005	-0.059	0.000
33	C	260	ASN	0	0.011	-0.003	7.097	0.161	0.161	0.000	0.000	0.000	0.000
34	C	261	PHE	0	-0.022	-0.024	3.308	-0.317	0.146	0.035	-0.082	-0.416	0.000
35	C	262	LYS	1	0.966	0.975	4.210	0.367	0.544	-0.001	-0.016	-0.161	0.000
36	C	263	ARG	1	0.880	0.948	2.835	-0.978	0.368	0.189	-0.388	-1.146	0.002
37	C	264	ASP	-1	-0.931	-0.952	4.774	-0.213	-0.170	-0.001	-0.008	-0.034	0.000
38	C	265	GLY	0	0.044	0.035	8.440	0.002	0.002	0.000	0.000	0.000	0.000
39	C	266	ASP	-1	-0.914	-0.981	7.662	-0.191	-0.191	0.000	0.000	0.000	0.000
40	C	267	ASP	-1	-0.835	-0.912	7.850	-0.399	-0.399	0.000	0.000	0.000	0.000
41	C	268	LEU	0	-0.055	-0.041	3.284	-0.525	-0.144	0.022	-0.074	-0.329	0.000
42	C	269	ILE	0	-0.042	-0.015	6.948	0.086	0.086	0.000	0.000	0.000	0.000
43	C	270	TYR	0	0.043	0.006	7.266	-0.069	-0.069	0.000	0.000	0.000	0.000
44	C	271	THR	0	-0.067	-0.027	9.556	0.070	0.070	0.000	0.000	0.000	0.000
45	C	272	LEU	0	0.025	0.005	12.391	-0.029	-0.029	0.000	0.000	0.000	0.000
46	C	273	PRO	0	-0.027	-0.014	14.549	0.032	0.032	0.000	0.000	0.000	0.000
47	C	274	LEU	0	-0.002	-0.004	17.468	0.000	0.000	0.000	0.000	0.000	0.000
48	C	275	SER	0	0.028	0.033	21.054	0.012	0.012	0.000	0.000	0.000	0.000
49	C	276	PHE	0	0.116	0.036	24.455	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	277	LYS	1	0.991	0.991	27.237	0.115	0.115	0.000	0.000	0.000	0.000
51	C	278	GLU	-1	-0.867	-0.932	22.549	-0.196	-0.196	0.000	0.000	0.000	0.000
52	C	279	SER	0	-0.083	-0.022	24.977	0.001	0.001	0.000	0.000	0.000	0.000
53	C	280	LEU	0	0.023	-0.012	25.881	0.002	0.002	0.000	0.000	0.000	0.000
54	C	281	LEU	0	-0.019	-0.016	29.354	0.003	0.003	0.000	0.000	0.000	0.000
55	C	282	GLY	0	0.027	0.028	26.452	0.002	0.002	0.000	0.000	0.000	0.000
56	C	283	PHE	0	-0.053	-0.046	19.980	-0.002	-0.002	0.000	0.000	0.000	0.000
57	C	284	SER	0	0.027	-0.002	23.150	0.003	0.003	0.000	0.000	0.000	0.000
58	C	285	LYS	1	0.865	0.955	18.388	0.248	0.248	0.000	0.000	0.000	0.000
59	C	286	THR	0	0.023	0.006	16.839	0.013	0.013	0.000	0.000	0.000	0.000
60	C	287	ILE	0	0.005	0.004	10.607	-0.015	-0.015	0.000	0.000	0.000	0.000
61	C	288	GLN	0	-0.001	-0.001	10.517	0.083	0.083	0.000	0.000	0.000	0.000
62	C	289	THR	0	0.028	0.003	9.606	-0.113	-0.113	0.000	0.000	0.000	0.000
63	C	290	ILE	0	0.035	0.000	2.614	-0.625	-0.081	0.269	-0.150	-0.662	-0.001
64	C	291	ASP	-1	-0.836	-0.893	6.596	-0.752	-0.752	0.000	0.000	0.000	0.000
65	C	292	GLY	0	-0.025	-0.006	9.285	0.072	0.072	0.000	0.000	0.000	0.000
66	C	293	ARG	1	0.921	0.967	11.160	0.397	0.397	0.000	0.000	0.000	0.000
67	C	294	THR	0	0.012	0.028	13.110	-0.065	-0.065	0.000	0.000	0.000	0.000
68	C	295	LEU	0	-0.017	-0.023	13.647	0.043	0.043	0.000	0.000	0.000	0.000
69	C	296	PRO	0	-0.026	0.000	16.324	-0.013	-0.013	0.000	0.000	0.000	0.000
70	C	297	LEU	0	0.028	0.015	14.707	0.001	0.001	0.000	0.000	0.000	0.000
71	C	298	SER	0	-0.052	-0.047	19.223	0.007	0.007	0.000	0.000	0.000	0.000
72	C	299	ARG	1	0.882	0.961	22.159	0.182	0.182	0.000	0.000	0.000	0.000
73	C	300	VAL	0	0.034	0.009	25.024	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	301	GLN	0	0.048	0.032	27.537	0.009	0.009	0.000	0.000	0.000	0.000
75	C	302	PRO	0	0.042	0.039	27.213	-0.010	-0.010	0.000	0.000	0.000	0.000
76	C	303	VAL	0	-0.068	-0.046	22.357	-0.006	-0.006	0.000	0.000	0.000	0.000
77	C	304	GLN	0	0.029	0.019	24.587	0.000	0.000	0.000	0.000	0.000	0.000
78	C	305	PRO	0	0.014	-0.002	22.923	-0.013	-0.013	0.000	0.000	0.000	0.000
79	C	306	SER	0	-0.009	-0.001	19.355	-0.012	-0.012	0.000	0.000	0.000	0.000
80	C	307	GLN	0	0.016	0.025	19.683	0.005	0.005	0.000	0.000	0.000	0.000
81	C	308	THR	0	-0.018	-0.026	15.847	-0.018	-0.018	0.000	0.000	0.000	0.000
82	C	309	SER	0	-0.016	0.006	16.993	0.023	0.023	0.000	0.000	0.000	0.000
83	C	310	THR	0	-0.016	-0.022	15.377	-0.034	-0.034	0.000	0.000	0.000	0.000
84	C	311	TYR	0	0.017	0.014	14.314	0.029	0.029	0.000	0.000	0.000	0.000
85	C	312	PRO	0	0.035	-0.004	14.100	-0.034	-0.034	0.000	0.000	0.000	0.000
86	C	313	GLY	0	0.020	0.027	13.447	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	314	GLN	0	-0.081	-0.056	11.552	-0.043	-0.043	0.000	0.000	0.000	0.000
88	C	315	GLY	0	-0.027	0.007	7.901	-0.105	-0.105	0.000	0.000	0.000	0.000
89	C	316	MET	0	-0.036	-0.004	3.057	-0.545	-0.042	0.759	-0.190	-1.072	0.000
90	C	317	PRO	0	0.021	-0.012	6.554	0.090	0.090	0.000	0.000	0.000	0.000
91	C	318	THR	0	0.039	0.000	9.293	0.041	0.041	0.000	0.000	0.000	0.000
92	C	319	PRO	0	-0.004	-0.008	10.804	0.033	0.033	0.000	0.000	0.000	0.000
93	C	320	LYS	1	0.885	0.975	12.906	0.040	0.040	0.000	0.000	0.000	0.000
94	C	321	ASN	0	-0.011	-0.046	14.930	-0.009	-0.009	0.000	0.000	0.000	0.000
95	C	322	PRO	0	0.085	0.045	11.956	-0.025	-0.025	0.000	0.000	0.000	0.000
96	C	323	SER	0	-0.090	-0.034	13.326	-0.021	-0.021	0.000	0.000	0.000	0.000
97	C	324	GLN	0	0.021	0.012	14.959	-0.020	-0.020	0.000	0.000	0.000	0.000
98	C	325	ARG	1	0.798	0.918	8.852	0.531	0.531	0.000	0.000	0.000	0.000
99	C	326	GLY	0	0.093	0.054	10.248	0.023	0.023	0.000	0.000	0.000	0.000
100	C	327	ASN	0	0.036	0.036	11.197	-0.031	-0.031	0.000	0.000	0.000	0.000
101	C	328	LEU	0	0.035	0.032	9.223	-0.061	-0.061	0.000	0.000	0.000	0.000
102	C	329	ILE	0	-0.036	-0.025	10.599	0.066	0.066	0.000	0.000	0.000	0.000
103	C	330	VAL	0	0.013	0.009	11.353	-0.057	-0.057	0.000	0.000	0.000	0.000
104	C	331	LYS	1	0.943	0.960	12.221	0.380	0.380	0.000	0.000	0.000	0.000
105	C	332	TYR	0	0.038	0.020	14.980	-0.025	-0.025	0.000	0.000	0.000	0.000
106	C	333	LYS	1	0.920	0.970	16.179	0.242	0.242	0.000	0.000	0.000	0.000
107	C	334	VAL	0	0.003	-0.010	18.154	-0.007	-0.007	0.000	0.000	0.000	0.000
108	C	335	ASP	-1	-0.959	-0.977	21.701	-0.141	-0.141	0.000	0.000	0.000	0.000
109	C	336	TYR	0	-0.016	-0.013	23.681	0.005	0.005	0.000	0.000	0.000	0.000
110	C	337	PRO	0	-0.007	-0.007	26.973	0.001	0.001	0.000	0.000	0.000	0.000
111	C	338	ILE	0	0.049	0.039	28.164	0.001	0.001	0.000	0.000	0.000	0.000
112	C	339	SER	0	-0.033	-0.023	31.060	0.007	0.007	0.000	0.000	0.000	0.000
113	C	340	LEU	0	0.004	0.006	34.410	-0.003	-0.003	0.000	0.000	0.000	0.000
114	C	341	ASN	0	0.030	0.026	36.807	0.007	0.007	0.000	0.000	0.000	0.000
115	C	342	ASP	-1	-0.866	-0.949	39.208	-0.057	-0.057	0.000	0.000	0.000	0.000
116	C	343	ALA	0	0.003	-0.005	41.226	0.001	0.001	0.000	0.000	0.000	0.000
117	C	344	GLN	0	-0.003	-0.014	35.798	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	345	LYS	1	0.934	0.986	39.113	0.060	0.060	0.000	0.000	0.000	0.000
119	C	346	ARG	1	0.986	0.968	40.855	0.058	0.058	0.000	0.000	0.000	0.000
120	C	347	ALA	0	-0.047	-0.013	40.059	0.001	0.001	0.000	0.000	0.000	0.000
121	C	348	ILE	0	-0.127	-0.042	36.125	-0.003	-0.003	0.000	0.000	0.000	0.000
122	C	349	ASP	-1	-0.917	-0.955	39.788	-0.059	-0.059	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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