FMO DATABASE

FMODB ID: 2NLYR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-915100.555794
FMO2-HF: Nuclear repulsion	867944.338506
FMO2-HF: Total energy	-47156.217289
FMO2-MP2: Total energy	-47296.72356

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.
-11.842	-1.464	8.641	-5.751	-13.268	-0.006

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 : 0.028 / q_NPA : 0.012

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	-0.852	-0.905	2.571	-1.809	0.793	0.160	-1.170	-1.591	0.003
4	C	193	LEU	0	-0.033	-0.020	2.362	0.102	0.959	2.602	-1.114	-2.344	-0.003
5	C	194	PHE	0	-0.001	0.000	4.418	0.391	0.681	-0.001	-0.048	-0.242	0.000
6	C	195	VAL	0	-0.004	-0.009	5.554	0.543	0.543	0.000	0.000	0.000	0.000
7	C	196	GLY	0	-0.016	0.004	8.154	0.281	0.281	0.000	0.000	0.000	0.000
8	C	197	LYS	1	0.816	0.885	5.979	0.984	0.984	0.000	0.000	0.000	0.000
9	C	198	LYS	1	0.881	0.934	8.332	0.181	0.181	0.000	0.000	0.000	0.000
10	C	199	LYS	1	0.901	0.939	7.725	-0.563	-0.563	0.000	0.000	0.000	0.000
11	C	200	SER	0	0.056	0.038	10.684	0.029	0.029	0.000	0.000	0.000	0.000
12	C	201	PHE	0	0.003	0.011	12.581	0.091	0.091	0.000	0.000	0.000	0.000
13	C	218	ASP	-1	-0.845	-0.921	15.711	0.017	0.017	0.000	0.000	0.000	0.000
14	C	219	ILE	0	0.007	0.000	12.590	-0.032	-0.032	0.000	0.000	0.000	0.000
15	C	220	GLN	0	-0.037	-0.024	12.480	0.021	0.021	0.000	0.000	0.000	0.000
16	C	221	LEU	0	-0.004	0.003	6.929	0.009	0.009	0.000	0.000	0.000	0.000
17	C	222	LYS	1	0.975	0.995	10.960	0.143	0.143	0.000	0.000	0.000	0.000
18	C	223	PRO	0	0.025	0.006	9.195	-0.016	-0.016	0.000	0.000	0.000	0.000
19	C	224	GLY	0	0.073	0.056	8.260	0.117	0.117	0.000	0.000	0.000	0.000
20	C	225	TRP	0	-0.052	-0.033	8.167	0.129	0.129	0.000	0.000	0.000	0.000
21	C	226	LYS	1	0.926	0.956	6.245	0.039	0.039	0.000	0.000	0.000	0.000
22	C	227	ALA	0	-0.042	-0.011	6.932	0.079	0.079	0.000	0.000	0.000	0.000
23	C	228	GLY	0	0.042	0.033	8.650	-0.063	-0.063	0.000	0.000	0.000	0.000
24	C	229	THR	0	-0.030	-0.002	11.495	-0.035	-0.035	0.000	0.000	0.000	0.000
25	C	252	VAL	0	0.016	-0.009	12.891	-0.008	-0.008	0.000	0.000	0.000	0.000
26	C	253	ILE	0	-0.048	-0.004	7.776	0.077	0.077	0.000	0.000	0.000	0.000
27	C	254	GLN	0	0.064	0.010	8.026	-0.230	-0.230	0.000	0.000	0.000	0.000
28	C	255	GLU	-1	-0.800	-0.885	2.574	-2.267	-0.660	0.296	-0.584	-1.319	-0.003
29	C	256	LYS	1	0.936	0.974	3.467	-6.060	-4.951	0.048	-0.380	-0.778	0.002
30	C	257	SER	0	0.031	0.008	2.724	-2.493	-1.051	0.461	-0.709	-1.194	-0.009
31	C	258	HIS	0	0.008	-0.009	2.296	-0.640	0.897	1.668	-0.910	-2.295	0.001
32	C	259	PRO	0	-0.018	-0.007	4.283	-0.226	-0.133	0.000	-0.023	-0.070	0.000
33	C	260	ASN	0	-0.016	-0.005	6.284	-0.068	-0.068	0.000	0.000	0.000	0.000
34	C	261	PHE	0	-0.010	-0.003	3.093	-0.497	0.006	0.045	-0.087	-0.461	0.000
35	C	262	LYS	1	0.826	0.900	4.291	0.190	0.465	0.000	-0.031	-0.244	0.000
36	C	263	ARG	1	0.805	0.876	3.363	0.375	0.980	0.015	-0.115	-0.505	0.000
37	C	264	ASP	-1	-0.826	-0.907	5.408	-0.039	-0.039	0.000	0.000	0.000	0.000
38	C	265	GLY	0	0.009	0.011	8.826	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	266	ASP	-1	-0.832	-0.938	7.570	-0.504	-0.504	0.000	0.000	0.000	0.000
40	C	267	ASP	-1	-0.772	-0.856	8.906	-0.412	-0.412	0.000	0.000	0.000	0.000
41	C	268	LEU	0	-0.035	-0.022	3.821	-0.315	-0.082	0.003	-0.036	-0.200	0.000
42	C	269	ILE	0	-0.020	0.000	7.590	0.058	0.058	0.000	0.000	0.000	0.000
43	C	270	TYR	0	0.022	-0.002	7.366	-0.039	-0.039	0.000	0.000	0.000	0.000
44	C	271	THR	0	-0.038	-0.012	9.507	0.025	0.025	0.000	0.000	0.000	0.000
45	C	272	LEU	0	0.039	0.022	12.272	0.014	0.014	0.000	0.000	0.000	0.000
46	C	273	PRO	0	0.004	0.014	14.452	0.011	0.011	0.000	0.000	0.000	0.000
47	C	274	LEU	0	-0.041	-0.016	17.310	-0.012	-0.012	0.000	0.000	0.000	0.000
48	C	275	SER	0	0.028	-0.011	20.997	0.012	0.012	0.000	0.000	0.000	0.000
49	C	276	PHE	0	0.059	0.011	24.318	-0.007	-0.007	0.000	0.000	0.000	0.000
50	C	277	LYS	1	0.985	0.990	27.203	0.021	0.021	0.000	0.000	0.000	0.000
51	C	278	GLU	-1	-0.765	-0.861	23.340	-0.054	-0.054	0.000	0.000	0.000	0.000
52	C	279	SER	0	-0.017	-0.012	24.975	-0.006	-0.006	0.000	0.000	0.000	0.000
53	C	280	LEU	0	-0.044	-0.016	25.841	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	281	LEU	0	0.009	-0.002	29.372	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	282	GLY	0	-0.003	0.017	26.355	-0.004	-0.004	0.000	0.000	0.000	0.000
56	C	283	PHE	0	-0.035	-0.038	20.351	0.007	0.007	0.000	0.000	0.000	0.000
57	C	284	SER	0	-0.015	-0.022	23.274	-0.007	-0.007	0.000	0.000	0.000	0.000
58	C	285	LYS	1	0.858	0.926	18.538	0.076	0.076	0.000	0.000	0.000	0.000
59	C	286	THR	0	-0.031	-0.027	17.274	-0.007	-0.007	0.000	0.000	0.000	0.000
60	C	287	ILE	0	-0.014	0.019	10.870	0.018	0.018	0.000	0.000	0.000	0.000
61	C	288	GLN	0	0.024	0.010	10.339	0.025	0.025	0.000	0.000	0.000	0.000
62	C	289	THR	0	0.016	-0.025	10.079	-0.050	-0.050	0.000	0.000	0.000	0.000
63	C	290	ILE	0	0.007	0.000	3.137	-0.497	-0.069	0.046	-0.106	-0.368	0.000
64	C	291	ASP	-1	-0.842	-0.878	7.106	-1.046	-1.046	0.000	0.000	0.000	0.000
65	C	292	GLY	0	-0.013	0.004	9.927	0.049	0.049	0.000	0.000	0.000	0.000
66	C	293	ARG	1	0.929	0.963	11.272	0.521	0.521	0.000	0.000	0.000	0.000
67	C	294	THR	0	0.040	0.030	13.830	-0.018	-0.018	0.000	0.000	0.000	0.000
68	C	295	LEU	0	-0.010	-0.006	13.920	0.012	0.012	0.000	0.000	0.000	0.000
69	C	296	PRO	0	0.007	0.004	16.692	0.011	0.011	0.000	0.000	0.000	0.000
70	C	297	LEU	0	-0.010	-0.013	14.867	-0.003	-0.003	0.000	0.000	0.000	0.000
71	C	298	SER	0	0.009	0.005	19.553	0.018	0.018	0.000	0.000	0.000	0.000
72	C	299	ARG	1	0.806	0.899	22.131	0.088	0.088	0.000	0.000	0.000	0.000
73	C	300	VAL	0	0.027	0.020	25.481	0.004	0.004	0.000	0.000	0.000	0.000
74	C	301	GLN	0	0.044	0.015	28.019	0.006	0.006	0.000	0.000	0.000	0.000
75	C	302	PRO	0	0.070	0.054	27.456	-0.004	-0.004	0.000	0.000	0.000	0.000
76	C	303	VAL	0	-0.062	-0.012	22.030	-0.009	-0.009	0.000	0.000	0.000	0.000
77	C	304	GLN	0	0.052	0.020	25.089	0.003	0.003	0.000	0.000	0.000	0.000
78	C	305	PRO	0	0.010	-0.010	22.908	-0.007	-0.007	0.000	0.000	0.000	0.000
79	C	306	SER	0	0.001	0.008	19.671	0.006	0.006	0.000	0.000	0.000	0.000
80	C	307	GLN	0	0.003	0.020	19.601	-0.004	-0.004	0.000	0.000	0.000	0.000
81	C	308	THR	0	-0.001	-0.022	16.180	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	309	SER	0	-0.027	0.005	17.287	0.015	0.015	0.000	0.000	0.000	0.000
83	C	310	THR	0	-0.016	-0.009	15.886	-0.016	-0.016	0.000	0.000	0.000	0.000
84	C	311	TYR	0	0.007	-0.001	14.496	0.025	0.025	0.000	0.000	0.000	0.000
85	C	312	PRO	0	0.069	0.019	14.442	-0.043	-0.043	0.000	0.000	0.000	0.000
86	C	313	GLY	0	0.039	0.035	14.385	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	314	GLN	0	-0.091	-0.059	11.858	-0.029	-0.029	0.000	0.000	0.000	0.000
88	C	315	GLY	0	0.008	0.025	8.217	-0.074	-0.074	0.000	0.000	0.000	0.000
89	C	316	MET	0	-0.031	-0.016	2.464	0.227	-0.976	3.298	-0.438	-1.657	0.003
90	C	317	PRO	0	-0.018	-0.013	7.342	0.144	0.144	0.000	0.000	0.000	0.000
91	C	318	THR	0	0.026	-0.006	10.129	0.020	0.020	0.000	0.000	0.000	0.000
92	C	319	PRO	0	-0.012	-0.025	11.285	0.020	0.020	0.000	0.000	0.000	0.000
93	C	320	LYS	1	0.831	0.941	13.343	0.297	0.297	0.000	0.000	0.000	0.000
94	C	321	ASN	0	-0.007	-0.033	15.707	0.024	0.024	0.000	0.000	0.000	0.000
95	C	322	PRO	0	0.053	0.040	12.618	0.003	0.003	0.000	0.000	0.000	0.000
96	C	323	SER	0	-0.028	0.002	14.170	-0.029	-0.029	0.000	0.000	0.000	0.000
97	C	324	GLN	0	0.018	0.007	15.680	0.018	0.018	0.000	0.000	0.000	0.000
98	C	325	ARG	1	0.761	0.881	9.417	0.702	0.702	0.000	0.000	0.000	0.000
99	C	326	GLY	0	0.096	0.066	11.223	0.050	0.050	0.000	0.000	0.000	0.000
100	C	327	ASN	0	-0.084	-0.073	12.088	-0.023	-0.023	0.000	0.000	0.000	0.000
101	C	328	LEU	0	0.007	0.013	8.976	-0.056	-0.056	0.000	0.000	0.000	0.000
102	C	329	ILE	0	-0.025	-0.020	11.211	0.055	0.055	0.000	0.000	0.000	0.000
103	C	330	VAL	0	0.026	0.019	12.005	0.001	0.001	0.000	0.000	0.000	0.000
104	C	331	LYS	1	0.967	0.978	13.343	0.105	0.105	0.000	0.000	0.000	0.000
105	C	332	TYR	0	0.007	-0.017	15.082	-0.005	-0.005	0.000	0.000	0.000	0.000
106	C	333	LYS	1	0.874	0.952	16.039	-0.020	-0.020	0.000	0.000	0.000	0.000
107	C	334	VAL	0	0.020	0.006	17.964	0.004	0.004	0.000	0.000	0.000	0.000
108	C	335	ASP	-1	-0.928	-0.953	21.623	0.037	0.037	0.000	0.000	0.000	0.000
109	C	336	TYR	0	0.010	-0.013	23.310	-0.005	-0.005	0.000	0.000	0.000	0.000
110	C	337	PRO	0	-0.024	-0.015	26.798	0.006	0.006	0.000	0.000	0.000	0.000
111	C	338	ILE	0	0.040	0.032	28.708	0.000	0.000	0.000	0.000	0.000	0.000
112	C	339	SER	0	-0.003	-0.002	30.599	0.002	0.002	0.000	0.000	0.000	0.000
113	C	340	LEU	0	-0.026	-0.011	33.706	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	341	ASN	0	0.066	0.029	36.357	0.000	0.000	0.000	0.000	0.000	0.000
115	C	342	ASP	-1	-0.781	-0.904	38.815	0.009	0.009	0.000	0.000	0.000	0.000
116	C	343	ALA	0	-0.017	0.014	40.687	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	344	GLN	0	0.048	0.013	33.670	0.000	0.000	0.000	0.000	0.000	0.000
118	C	345	LYS	1	0.824	0.914	38.637	-0.013	-0.013	0.000	0.000	0.000	0.000
119	C	346	ARG	1	0.883	0.915	40.720	0.001	0.001	0.000	0.000	0.000	0.000
120	C	347	ALA	0	-0.006	-0.002	39.806	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	348	ILE	0	-0.062	-0.016	35.846	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	349	ASP	-1	-0.952	-0.957	39.283	-0.010	-0.010	0.000	0.000	0.000	0.000

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