FMO DATABASE

FMODB ID: 76NLK

Calculation Name: 2B1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B1L

Chain ID: A

ChEMBL ID:

UniProt ID: P0AA86

Base Structure: X-ray

Registration Date: 2023-09-23

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1150477.798739
FMO2-HF: Nuclear repulsion	1099233.729111
FMO2-HF: Total energy	-51244.069628
FMO2-MP2: Total energy	-51393.192098

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:57:MET)

Summations of interaction energy for fragment #1(A:57: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.
-7.879	-10.837	18.087	-3.919	-11.211	-0.061

Interaction energy analysis for fragmet #1(A:57:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.071 / q_NPA : -0.030

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	59	PHE	0	0.020	0.008	2.598	-1.959	0.760	1.249	-1.271	-2.696	0.002
4	A	60	TYR	0	-0.008	-0.018	5.490	0.364	0.364	0.000	0.000	0.000	0.000
5	A	61	GLN	0	0.044	0.032	9.194	0.097	0.097	0.000	0.000	0.000	0.000
6	A	62	ALA	0	0.061	0.019	12.436	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	63	ASP	-1	-0.876	-0.944	14.959	-0.335	-0.335	0.000	0.000	0.000	0.000
8	A	64	VAL	0	-0.016	0.000	13.114	0.028	0.028	0.000	0.000	0.000	0.000
9	A	65	LEU	0	-0.018	-0.013	11.692	0.035	0.035	0.000	0.000	0.000	0.000
10	A	66	THR	0	0.029	0.022	15.638	0.039	0.039	0.000	0.000	0.000	0.000
11	A	67	GLN	0	-0.061	-0.022	18.968	0.048	0.048	0.000	0.000	0.000	0.000
12	A	68	GLY	0	0.003	0.012	20.762	0.021	0.021	0.000	0.000	0.000	0.000
13	A	69	LYS	1	0.917	0.944	22.768	0.137	0.137	0.000	0.000	0.000	0.000
14	A	70	PRO	0	-0.010	-0.001	22.650	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	71	VAL	0	-0.015	-0.015	18.150	0.003	0.003	0.000	0.000	0.000	0.000
16	A	72	LEU	0	0.002	0.006	20.592	0.003	0.003	0.000	0.000	0.000	0.000
17	A	73	LEU	0	0.002	0.010	13.841	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	74	ASN	0	0.001	-0.005	16.574	0.008	0.008	0.000	0.000	0.000	0.000
19	A	75	VAL	0	-0.022	-0.002	13.897	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	76	TRP	0	0.028	-0.005	13.474	0.046	0.046	0.000	0.000	0.000	0.000
21	A	77	ALA	0	0.021	0.001	14.877	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	78	THR	0	-0.071	-0.070	16.178	0.002	0.002	0.000	0.000	0.000	0.000
23	A	79	TRP	0	-0.067	-0.031	15.437	0.004	0.004	0.000	0.000	0.000	0.000
24	A	80	CYS	0	0.027	0.026	20.130	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	81	PRO	0	-0.005	-0.018	21.680	0.006	0.006	0.000	0.000	0.000	0.000
26	A	82	THR	0	0.035	0.011	25.050	0.005	0.005	0.000	0.000	0.000	0.000
27	A	84	ARG	1	0.947	0.993	22.276	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	85	ALA	0	0.025	-0.001	23.974	0.002	0.002	0.000	0.000	0.000	0.000
29	A	86	GLU	-1	-0.783	-0.878	21.084	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	87	HIS	0	-0.030	-0.025	17.996	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	88	GLN	0	-0.039	-0.035	22.268	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	89	TYR	0	0.030	0.027	25.441	0.000	0.000	0.000	0.000	0.000	0.000
33	A	90	LEU	0	0.032	0.009	19.829	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	91	ASN	0	-0.016	-0.010	22.331	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	92	GLN	0	-0.019	0.005	24.137	0.002	0.002	0.000	0.000	0.000	0.000
36	A	93	LEU	0	-0.018	-0.016	25.016	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	94	SER	0	-0.024	-0.015	21.205	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	95	ALA	0	-0.021	-0.004	24.051	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	96	GLN	0	-0.111	-0.055	27.060	0.003	0.003	0.000	0.000	0.000	0.000
40	A	97	GLY	0	-0.004	0.007	26.428	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	98	ILE	0	-0.057	-0.010	23.551	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	99	ARG	1	0.890	0.942	16.568	0.228	0.228	0.000	0.000	0.000	0.000
43	A	100	VAL	0	0.040	0.012	17.924	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	101	VAL	0	-0.009	-0.009	12.868	0.005	0.005	0.000	0.000	0.000	0.000
45	A	102	GLY	0	0.033	0.017	13.531	0.012	0.012	0.000	0.000	0.000	0.000
46	A	103	MET	0	-0.031	-0.015	9.871	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	104	ASN	0	-0.069	-0.042	10.079	0.069	0.069	0.000	0.000	0.000	0.000
48	A	105	TYR	0	0.028	-0.010	10.337	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	106	LYS	1	0.900	0.945	10.052	0.261	0.261	0.000	0.000	0.000	0.000
50	A	107	ASP	-1	-0.709	-0.818	11.229	0.106	0.106	0.000	0.000	0.000	0.000
51	A	108	ASP	-1	-0.908	-0.943	11.412	0.267	0.267	0.000	0.000	0.000	0.000
52	A	109	ARG	1	1.015	0.990	4.139	-3.383	-3.241	-0.001	-0.021	-0.121	0.000
53	A	110	GLN	0	0.045	0.015	10.679	0.097	0.097	0.000	0.000	0.000	0.000
54	A	111	LYS	1	0.928	0.967	13.375	-0.158	-0.158	0.000	0.000	0.000	0.000
55	A	112	ALA	0	0.047	0.035	11.941	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	113	ILE	0	-0.027	-0.018	10.053	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	114	SER	0	-0.034	-0.021	13.832	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	115	TRP	0	0.025	0.021	16.797	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	116	LEU	0	-0.027	-0.017	13.011	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	117	LYS	1	0.891	0.962	17.244	-0.207	-0.207	0.000	0.000	0.000	0.000
61	A	118	GLU	-1	-1.004	-1.010	19.176	0.101	0.101	0.000	0.000	0.000	0.000
62	A	119	LEU	0	-0.047	-0.029	21.223	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	120	GLY	0	0.023	0.036	20.929	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	121	ASN	0	0.025	-0.004	13.977	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	122	PRO	0	0.035	0.030	18.059	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	123	TYR	0	-0.007	0.007	14.635	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	124	ALA	0	-0.020	0.005	16.017	0.018	0.018	0.000	0.000	0.000	0.000
68	A	125	LEU	0	-0.025	-0.021	11.506	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	126	SER	0	0.006	-0.005	10.557	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	127	LEU	0	-0.028	-0.001	7.088	0.092	0.092	0.000	0.000	0.000	0.000
71	A	128	PHE	0	-0.043	-0.031	5.710	0.315	0.315	0.000	0.000	0.000	0.000
72	A	129	ASP	-1	-0.756	-0.880	5.949	-0.855	-0.855	0.000	0.000	0.000	0.000
73	A	130	GLY	0	-0.066	-0.041	2.205	0.510	0.029	3.281	-1.434	-1.366	0.002
74	A	131	ASP	-1	-0.804	-0.889	2.098	-4.092	-9.542	13.555	-1.309	-6.797	-0.065
75	A	132	GLY	0	0.013	0.001	3.561	1.204	1.316	0.003	0.116	-0.231	0.000
76	A	133	MET	0	-0.051	-0.018	6.294	-0.184	-0.184	0.000	0.000	0.000	0.000
77	A	134	LEU	0	0.005	0.001	9.055	0.139	0.139	0.000	0.000	0.000	0.000
78	A	135	GLY	0	-0.009	-0.014	11.447	0.000	0.000	0.000	0.000	0.000	0.000
79	A	136	LEU	0	0.003	-0.017	13.956	0.024	0.024	0.000	0.000	0.000	0.000
80	A	137	ASP	-1	-0.906	-0.939	14.178	-0.179	-0.179	0.000	0.000	0.000	0.000
81	A	138	LEU	0	-0.009	-0.009	13.471	0.010	0.010	0.000	0.000	0.000	0.000
82	A	139	GLY	0	-0.006	0.008	16.848	0.019	0.019	0.000	0.000	0.000	0.000
83	A	140	VAL	0	-0.053	-0.029	16.025	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	141	TYR	0	-0.014	-0.013	10.613	0.001	0.001	0.000	0.000	0.000	0.000
85	A	142	GLY	0	-0.013	-0.006	14.996	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	143	ALA	0	-0.035	0.018	15.988	0.008	0.008	0.000	0.000	0.000	0.000
87	A	144	PRO	0	-0.066	-0.024	17.618	0.007	0.007	0.000	0.000	0.000	0.000
88	A	145	GLU	-1	-0.757	-0.907	18.776	-0.125	-0.125	0.000	0.000	0.000	0.000
89	A	146	THR	0	-0.003	0.004	19.254	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	147	PHE	0	-0.018	-0.010	17.564	0.008	0.008	0.000	0.000	0.000	0.000
91	A	148	LEU	0	-0.017	0.005	20.832	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	149	ILE	0	-0.016	-0.007	17.450	0.001	0.001	0.000	0.000	0.000	0.000
93	A	150	ASP	-1	-0.740	-0.867	21.786	-0.129	-0.129	0.000	0.000	0.000	0.000
94	A	151	GLY	0	0.025	-0.002	22.491	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	152	ASN	0	-0.080	-0.036	23.142	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	153	GLY	0	-0.016	0.000	20.042	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	154	ILE	0	-0.030	-0.015	20.403	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	155	ILE	0	0.005	0.000	18.723	0.001	0.001	0.000	0.000	0.000	0.000
99	A	156	ARG	1	0.825	0.898	22.690	0.115	0.115	0.000	0.000	0.000	0.000
100	A	157	TYR	0	-0.030	-0.029	24.492	0.009	0.009	0.000	0.000	0.000	0.000
101	A	158	ARG	1	0.851	0.915	19.733	0.107	0.107	0.000	0.000	0.000	0.000
102	A	159	HIS	0	-0.002	0.014	23.561	0.007	0.007	0.000	0.000	0.000	0.000
103	A	160	ALA	0	0.011	0.005	23.372	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	161	GLY	0	-0.012	-0.011	23.608	0.008	0.008	0.000	0.000	0.000	0.000
105	A	162	ASP	-1	-0.948	-0.973	24.116	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	163	LEU	0	0.004	0.011	23.535	0.000	0.000	0.000	0.000	0.000	0.000
107	A	164	ASN	0	0.023	-0.007	25.912	0.004	0.004	0.000	0.000	0.000	0.000
108	A	165	PRO	0	0.030	-0.012	29.118	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	166	ARG	1	0.921	0.985	31.767	0.027	0.027	0.000	0.000	0.000	0.000
110	A	167	VAL	0	0.075	0.057	28.213	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	168	TRP	0	0.020	-0.003	26.510	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	169	GLU	-1	-0.915	-0.979	30.074	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	170	GLU	-1	-0.966	-0.993	33.683	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	171	GLU	-1	-0.919	-0.943	31.083	-0.052	-0.052	0.000	0.000	0.000	0.000
115	A	172	ILE	0	-0.025	-0.018	25.810	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	173	LYS	1	0.889	0.966	29.639	0.038	0.038	0.000	0.000	0.000	0.000
117	A	174	PRO	0	0.036	0.016	31.150	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	175	LEU	0	-0.018	-0.012	29.380	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	176	TRP	0	0.038	0.022	23.535	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	177	GLU	-1	-0.931	-0.968	29.129	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	178	LYS	1	0.915	0.967	32.081	0.065	0.065	0.000	0.000	0.000	0.000
122	A	179	TYR	0	0.018	-0.018	28.036	0.001	0.001	0.000	0.000	0.000	0.000
123	A	180	SER	0	-0.047	-0.019	29.239	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	181	LYS	1	0.884	0.930	30.179	0.058	0.058	0.000	0.000	0.000	0.000
125	A	182	GLU	-1	-0.935	-0.950	30.725	-0.071	-0.071	0.000	0.000	0.000	0.000
126	A	183	ALA	0	-0.049	-0.013	27.684	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	184	ALA	0	-0.064	-0.018	29.574	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:MET)