FMO DATABASE

FMODB ID: 6Y79Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1157886.037693
FMO2-HF: Nuclear repulsion	1106641.188105
FMO2-HF: Total energy	-51244.849588
FMO2-MP2: Total energy	-51394.020181

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.
-14.144	-5.922	5.429	-5.719	-7.931	-0.047

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 : -0.013 / q_NPA : 0.005

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

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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	0.013	0.000	2.744	-1.374	1.746	0.198	-1.292	-2.026	0.005
4	A	60	TYR	0	0.005	0.002	6.050	0.357	0.357	0.000	0.000	0.000	0.000
5	A	61	GLN	0	-0.006	-0.014	9.816	0.144	0.144	0.000	0.000	0.000	0.000
6	A	62	ALA	0	0.048	0.022	13.012	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	63	ASP	-1	-0.815	-0.899	15.678	-0.554	-0.554	0.000	0.000	0.000	0.000
8	A	64	VAL	0	-0.015	-0.007	13.363	0.016	0.016	0.000	0.000	0.000	0.000
9	A	65	LEU	0	-0.022	-0.003	11.827	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	66	THR	0	0.023	0.007	15.832	0.029	0.029	0.000	0.000	0.000	0.000
11	A	67	GLN	0	-0.068	-0.030	18.703	0.070	0.070	0.000	0.000	0.000	0.000
12	A	68	GLY	0	0.002	0.008	21.071	0.037	0.037	0.000	0.000	0.000	0.000
13	A	69	LYS	1	0.902	0.946	23.176	0.366	0.366	0.000	0.000	0.000	0.000
14	A	70	PRO	0	0.011	0.007	23.030	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	71	VAL	0	-0.041	-0.022	18.161	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	72	LEU	0	0.016	0.013	20.528	0.018	0.018	0.000	0.000	0.000	0.000
17	A	73	LEU	0	-0.014	-0.010	13.637	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	74	ASN	0	-0.012	-0.006	16.658	0.059	0.059	0.000	0.000	0.000	0.000
19	A	75	VAL	0	-0.022	-0.013	13.942	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	76	TRP	0	0.023	0.000	13.230	0.102	0.102	0.000	0.000	0.000	0.000
21	A	77	ALA	0	0.015	-0.004	14.759	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	78	THR	0	-0.071	-0.069	15.748	0.012	0.012	0.000	0.000	0.000	0.000
23	A	79	TRP	0	-0.058	-0.033	16.366	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	80	CYS	0	0.044	0.030	20.082	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	81	PRO	0	-0.012	-0.015	21.695	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	82	THR	0	-0.009	-0.009	25.375	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	84	ARG	1	0.804	0.900	21.111	0.070	0.070	0.000	0.000	0.000	0.000
28	A	85	ALA	0	0.024	0.011	23.639	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	86	GLU	-1	-0.813	-0.890	20.887	-0.242	-0.242	0.000	0.000	0.000	0.000
30	A	87	HIS	0	-0.007	-0.007	16.962	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	88	GLN	0	-0.027	-0.019	21.953	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	89	TYR	0	-0.012	0.004	25.039	0.001	0.001	0.000	0.000	0.000	0.000
33	A	90	LEU	0	0.024	0.003	19.823	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	91	ASN	0	-0.026	-0.018	21.721	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	92	GLN	0	-0.047	-0.017	23.821	0.003	0.003	0.000	0.000	0.000	0.000
36	A	93	LEU	0	-0.013	-0.010	24.842	0.000	0.000	0.000	0.000	0.000	0.000
37	A	94	SER	0	-0.014	-0.018	20.665	0.001	0.001	0.000	0.000	0.000	0.000
38	A	95	ALA	0	-0.034	-0.015	23.723	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	96	GLN	0	-0.053	-0.018	26.609	0.018	0.018	0.000	0.000	0.000	0.000
40	A	97	GLY	0	-0.012	0.004	26.069	0.008	0.008	0.000	0.000	0.000	0.000
41	A	98	ILE	0	-0.061	-0.022	23.531	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	99	ARG	1	0.867	0.933	16.475	0.577	0.577	0.000	0.000	0.000	0.000
43	A	100	VAL	0	0.028	0.011	17.867	0.004	0.004	0.000	0.000	0.000	0.000
44	A	101	VAL	0	-0.015	-0.004	12.796	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	102	GLY	0	0.029	0.008	13.633	0.081	0.081	0.000	0.000	0.000	0.000
46	A	103	MET	0	-0.015	0.008	9.775	-0.135	-0.135	0.000	0.000	0.000	0.000
47	A	104	ASN	0	-0.041	-0.029	10.191	0.189	0.189	0.000	0.000	0.000	0.000
48	A	105	TYR	0	-0.029	-0.033	10.135	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	106	LYS	1	0.845	0.911	10.241	0.349	0.349	0.000	0.000	0.000	0.000
50	A	107	ASP	-1	-0.704	-0.810	12.066	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	108	ASP	-1	-0.833	-0.897	11.823	0.420	0.420	0.000	0.000	0.000	0.000
52	A	109	ARG	1	0.895	0.919	3.192	-0.169	0.448	0.029	-0.202	-0.443	-0.001
53	A	110	GLN	0	0.020	0.012	9.978	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	111	LYS	1	0.876	0.935	12.259	-0.265	-0.265	0.000	0.000	0.000	0.000
55	A	112	ALA	0	0.030	0.023	11.310	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	113	ILE	0	-0.001	-0.007	9.019	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	114	SER	0	-0.069	-0.038	12.665	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	115	TRP	0	0.053	0.023	16.290	0.001	0.001	0.000	0.000	0.000	0.000
59	A	116	LEU	0	-0.039	-0.021	12.242	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	117	LYS	1	0.893	0.958	16.202	0.062	0.062	0.000	0.000	0.000	0.000
61	A	118	GLU	-1	-0.903	-0.945	18.182	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	119	LEU	0	-0.020	-0.010	20.228	0.007	0.007	0.000	0.000	0.000	0.000
63	A	120	GLY	0	0.012	0.029	19.739	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	121	ASN	0	0.026	-0.008	14.775	0.000	0.000	0.000	0.000	0.000	0.000
65	A	122	PRO	0	0.034	0.039	17.591	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	123	TYR	0	-0.007	0.015	14.473	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	124	ALA	0	0.010	0.007	15.322	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	125	LEU	0	-0.033	-0.020	11.765	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	126	SER	0	0.013	0.004	10.124	0.168	0.168	0.000	0.000	0.000	0.000
70	A	127	LEU	0	-0.038	0.001	7.078	-0.304	-0.304	0.000	0.000	0.000	0.000
71	A	128	PHE	0	-0.014	-0.018	6.081	0.501	0.501	0.000	0.000	0.000	0.000
72	A	129	ASP	-1	-0.745	-0.865	5.797	-0.700	-0.700	0.000	0.000	0.000	0.000
73	A	130	GLY	0	-0.025	-0.015	3.256	0.880	1.431	0.079	-0.176	-0.454	0.000
74	A	131	ASP	-1	-0.793	-0.882	2.409	-14.289	-10.557	5.117	-4.030	-4.819	-0.051
75	A	132	GLY	0	0.012	0.005	3.808	0.853	1.055	0.006	-0.019	-0.189	0.000
76	A	133	MET	0	-0.042	-0.019	6.283	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	134	LEU	0	0.010	0.011	9.143	0.161	0.161	0.000	0.000	0.000	0.000
78	A	135	GLY	0	0.009	-0.004	11.836	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	136	LEU	0	-0.020	-0.021	14.097	0.027	0.027	0.000	0.000	0.000	0.000
80	A	137	ASP	-1	-0.858	-0.915	14.097	-0.355	-0.355	0.000	0.000	0.000	0.000
81	A	138	LEU	0	-0.029	-0.016	14.197	0.003	0.003	0.000	0.000	0.000	0.000
82	A	139	GLY	0	-0.013	-0.005	16.859	0.038	0.038	0.000	0.000	0.000	0.000
83	A	140	VAL	0	-0.039	-0.025	16.161	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	141	TYR	0	-0.030	-0.029	11.413	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	142	GLY	0	-0.013	-0.009	15.967	0.001	0.001	0.000	0.000	0.000	0.000
86	A	143	ALA	0	0.001	0.027	16.525	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	144	PRO	0	-0.028	-0.018	18.519	0.030	0.030	0.000	0.000	0.000	0.000
88	A	145	GLU	-1	-0.735	-0.869	19.029	-0.234	-0.234	0.000	0.000	0.000	0.000
89	A	146	THR	0	-0.012	-0.006	19.360	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	147	PHE	0	0.001	0.006	18.056	0.027	0.027	0.000	0.000	0.000	0.000
91	A	148	LEU	0	-0.020	0.000	21.081	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	149	ILE	0	0.004	0.008	18.053	0.012	0.012	0.000	0.000	0.000	0.000
93	A	150	ASP	-1	-0.736	-0.859	22.305	-0.257	-0.257	0.000	0.000	0.000	0.000
94	A	151	GLY	0	0.032	0.006	22.702	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	152	ASN	0	-0.089	-0.048	23.003	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	153	GLY	0	0.016	0.017	20.123	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	154	ILE	0	-0.049	-0.021	20.483	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	155	ILE	0	0.013	0.001	18.945	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	156	ARG	1	0.795	0.875	22.964	0.236	0.236	0.000	0.000	0.000	0.000
100	A	157	TYR	0	-0.034	-0.049	24.836	0.018	0.018	0.000	0.000	0.000	0.000
101	A	158	ARG	1	0.792	0.870	19.863	0.211	0.211	0.000	0.000	0.000	0.000
102	A	159	HIS	0	0.027	0.025	24.069	0.021	0.021	0.000	0.000	0.000	0.000
103	A	160	ALA	0	0.005	-0.009	23.299	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	161	GLY	0	-0.016	-0.002	23.853	0.021	0.021	0.000	0.000	0.000	0.000
105	A	162	ASP	-1	-0.845	-0.918	24.030	-0.146	-0.146	0.000	0.000	0.000	0.000
106	A	163	LEU	0	0.007	0.006	23.379	0.008	0.008	0.000	0.000	0.000	0.000
107	A	164	ASN	0	-0.026	-0.027	25.597	0.002	0.002	0.000	0.000	0.000	0.000
108	A	165	PRO	0	0.027	-0.019	28.941	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	166	ARG	1	0.800	0.918	31.400	0.099	0.099	0.000	0.000	0.000	0.000
110	A	167	VAL	0	0.054	0.036	27.838	0.000	0.000	0.000	0.000	0.000	0.000
111	A	168	TRP	0	0.030	0.002	26.668	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	169	GLU	-1	-0.845	-0.928	29.733	-0.142	-0.142	0.000	0.000	0.000	0.000
113	A	170	GLU	-1	-0.860	-0.929	33.341	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	171	GLU	-1	-0.867	-0.904	30.719	-0.140	-0.140	0.000	0.000	0.000	0.000
115	A	172	ILE	0	-0.006	-0.012	25.370	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	173	LYS	1	0.834	0.939	29.230	0.135	0.135	0.000	0.000	0.000	0.000
117	A	174	PRO	0	0.015	0.011	31.139	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	175	LEU	0	-0.006	-0.001	29.635	0.000	0.000	0.000	0.000	0.000	0.000
119	A	176	TRP	0	0.056	0.020	23.310	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	177	GLU	-1	-0.923	-0.960	28.960	-0.162	-0.162	0.000	0.000	0.000	0.000
121	A	178	LYS	1	0.813	0.898	32.200	0.160	0.160	0.000	0.000	0.000	0.000
122	A	179	TYR	0	0.034	-0.015	28.148	0.005	0.005	0.000	0.000	0.000	0.000
123	A	180	SER	0	-0.030	-0.025	29.344	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	181	LYS	1	0.862	0.926	30.271	0.157	0.157	0.000	0.000	0.000	0.000
125	A	182	GLU	-1	-0.869	-0.913	31.226	-0.161	-0.161	0.000	0.000	0.000	0.000
126	A	183	ALA	0	0.002	0.022	28.038	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	184	ALA	0	-0.098	-0.039	29.927	0.013	0.013	0.000	0.000	0.000	0.000

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