FMO DATABASE

FMODB ID: Q1R6Y

Calculation Name: 2D27-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D27

Chain ID: A

ChEMBL ID:

UniProt ID: P31742

Base Structure: X-ray

Registration Date: 2023-06-20

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1310468.641972
FMO2-HF: Nuclear repulsion	1251786.339571
FMO2-HF: Total energy	-58682.302401
FMO2-MP2: Total energy	-58853.329541

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-4.268	-0.478	1.391	-2.142	-3.04	-0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.001

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	3	GLN	0	-0.017	-0.013	2.536	-5.052	-1.430	1.392	-2.120	-2.894	-0.013
4	A	4	ARG	1	0.983	0.996	4.559	2.250	2.418	-0.001	-0.022	-0.146	0.000
5	A	5	SER	0	0.118	0.060	8.344	0.013	0.013	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.001	-0.021	11.080	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.901	-0.945	13.215	-0.490	-0.490	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.035	0.006	12.038	0.079	0.079	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.907	0.950	9.108	1.004	1.004	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.007	0.013	13.530	0.102	0.102	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.028	0.013	16.858	0.068	0.068	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.898	-0.963	13.454	-0.650	-0.650	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.001	0.013	16.447	0.066	0.066	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.049	-0.035	17.906	0.065	0.065	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.011	0.007	18.370	0.051	0.051	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.940	-0.947	15.866	-0.319	-0.319	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.849	0.920	18.229	0.208	0.208	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.920	0.954	23.522	0.184	0.184	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.872	0.932	24.654	0.159	0.159	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.002	0.023	21.777	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.943	0.963	24.702	0.202	0.202	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.834	-0.923	21.722	-0.380	-0.380	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.011	-0.026	24.008	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.863	-0.931	25.602	-0.242	-0.242	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.017	-0.008	19.861	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.005	0.013	23.819	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.955	0.978	25.556	0.237	0.237	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.018	-0.010	24.777	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	ARG	1	1.005	1.002	18.234	0.575	0.575	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.045	0.044	24.816	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.030	-0.028	28.074	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.037	-0.024	22.036	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.021	0.041	26.459	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.939	-0.972	27.622	-0.235	-0.235	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.096	-0.060	28.342	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.058	0.041	30.041	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.064	-0.034	27.795	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.067	0.044	24.948	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.000	-0.018	23.311	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.084	0.032	25.871	0.027	0.027	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.024	0.029	28.074	0.025	0.025	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.021	-0.012	29.032	0.024	0.024	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.025	-0.022	27.959	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.032	0.030	31.805	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.872	0.920	31.838	0.256	0.256	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.089	-0.047	32.952	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.004	0.016	36.530	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.086	-0.048	33.482	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.013	0.016	31.450	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.000	0.008	34.924	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.780	-0.911	35.497	-0.198	-0.198	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.988	0.994	35.541	0.151	0.151	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.869	-0.933	33.882	-0.191	-0.191	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.084	-0.017	28.667	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.013	0.012	30.800	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.939	-0.991	31.799	-0.197	-0.197	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.001	-0.012	27.620	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.073	-0.032	27.018	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.026	-0.008	27.057	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.929	-0.966	27.908	-0.269	-0.269	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.089	-0.045	22.550	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.037	-0.027	21.702	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.014	0.018	24.418	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.092	-0.045	26.237	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.026	-0.003	28.882	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.034	-0.002	32.554	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.077	-0.032	34.907	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.779	-0.882	37.785	-0.149	-0.149	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.064	0.011	41.128	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.753	0.873	43.070	0.136	0.136	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.064	-0.027	39.745	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.002	0.012	40.201	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.020	0.015	44.509	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.942	-0.981	46.625	-0.120	-0.120	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.062	-0.035	48.328	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.009	0.019	43.900	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.026	-0.016	42.783	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.957	-0.972	44.513	-0.125	-0.125	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.067	-0.028	39.954	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.015	-0.016	37.621	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.018	-0.013	39.832	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.962	-0.971	36.076	-0.169	-0.169	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.072	0.033	35.976	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.035	-0.021	37.792	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.025	0.023	35.038	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.053	-0.036	32.563	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.007	0.005	36.141	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.099	0.035	37.703	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.926	0.949	37.675	0.178	0.178	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.003	0.007	29.609	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.046	0.019	34.322	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.838	0.907	36.010	0.155	0.155	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.085	-0.033	32.830	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.006	-0.011	28.737	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.054	-0.026	32.051	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.004	-0.007	30.223	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.007	-0.011	34.278	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.024	0.018	35.155	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.007	-0.012	36.587	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.036	0.013	38.175	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.828	-0.916	36.993	-0.191	-0.191	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.811	0.910	35.363	0.203	0.203	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.953	-0.980	35.226	-0.195	-0.195	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.003	-0.005	34.475	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.906	26.748	0.281	0.281	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.068	0.039	32.452	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.768	-0.862	32.305	-0.227	-0.227	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.016	-0.009	29.691	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.001	0.002	32.493	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.004	-0.020	28.053	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.066	0.027	32.160	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.729	-0.851	27.540	-0.309	-0.309	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.001	-0.008	26.428	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.017	-0.005	22.380	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.891	-0.956	22.107	-0.468	-0.468	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.923	-0.967	19.096	-0.661	-0.661	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.009	-0.001	21.739	0.030	0.030	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.022	0.010	23.219	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.037	0.016	23.957	0.027	0.027	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.871	-0.937	20.307	-0.539	-0.539	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.045	-0.024	23.940	0.020	0.020	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.013	0.001	26.960	0.024	0.024	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.829	0.905	20.188	0.498	0.498	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.064	-0.020	25.527	0.014	0.014	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.051	-0.023	27.540	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.011	0.008	30.495	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.007	0.002	29.383	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.018	0.006	30.436	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.065	-0.026	27.816	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.044	0.003	27.145	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.050	-0.021	28.193	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.014	0.014	25.740	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.043	-0.045	29.765	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.030	0.026	29.963	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.036	0.022	32.613	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.029	-0.014	35.013	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.805	0.882	31.467	0.260	0.260	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.038	-0.021	36.915	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.829	-0.924	40.158	-0.161	-0.161	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.040	0.000	35.046	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.866	-0.927	38.508	-0.195	-0.195	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.953	-0.978	40.773	-0.140	-0.140	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.066	-0.033	40.824	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.006	0.004	37.692	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.907	-0.938	42.309	-0.139	-0.139	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.898	0.957	45.639	0.130	0.130	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.077	-0.046	41.285	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.035	-0.011	41.206	0.004	0.004	0.000	0.000	0.000	0.000

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