FMO DATABASE

FMODB ID: 432ZN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1313711.986155
FMO2-HF: Nuclear repulsion	1255027.782614
FMO2-HF: Total energy	-58684.203542
FMO2-MP2: Total energy	-58855.230537

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.
-6.242	-1.833	1.711	-2.791	-3.33	-0.021

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 : 0.008 / q_NPA : 0.006

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	0.014	0.001	2.449	-7.150	-2.898	1.712	-2.773	-3.191	-0.021
4	A	4	ARG	1	0.868	0.912	4.423	1.976	2.133	-0.001	-0.018	-0.139	0.000
5	A	5	SER	0	0.099	0.058	8.281	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.023	-0.004	11.325	0.064	0.064	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.908	-0.952	13.227	-0.559	-0.559	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.020	0.000	11.936	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.917	0.954	8.435	1.375	1.375	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.017	0.004	13.556	0.112	0.112	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.028	0.010	16.865	0.074	0.074	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.812	-0.895	12.728	-0.786	-0.786	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.003	0.011	16.172	0.072	0.072	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.036	-0.031	17.811	0.067	0.067	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.029	0.027	18.343	0.039	0.039	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.835	-0.903	15.819	-0.242	-0.242	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.807	0.890	16.326	0.221	0.221	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.910	0.962	23.153	0.168	0.168	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.848	0.915	24.408	0.160	0.160	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.024	0.005	22.141	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.830	0.893	25.106	0.215	0.215	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.830	-0.923	21.562	-0.343	-0.343	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.007	-0.006	23.814	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.801	-0.883	25.775	-0.229	-0.229	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.007	-0.002	19.784	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.002	0.013	23.585	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.853	0.915	25.217	0.236	0.236	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.007	-0.007	24.360	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.994	0.991	17.610	0.550	0.550	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.006	0.020	23.959	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.032	-0.017	27.384	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.037	-0.024	21.304	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.042	0.050	25.460	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.810	-0.911	26.776	-0.229	-0.229	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.098	-0.052	27.712	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.085	0.046	29.488	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.094	-0.039	27.324	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.045	0.037	24.624	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.000	-0.008	22.543	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.062	0.028	25.533	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.076	0.044	27.899	0.025	0.025	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.055	-0.026	28.719	0.024	0.024	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.001	-0.015	28.120	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.038	0.029	31.589	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.841	0.907	31.047	0.267	0.267	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.066	-0.029	32.618	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.008	0.000	36.169	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.082	-0.043	33.044	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.013	-0.006	30.886	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.036	-0.038	34.345	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.775	-0.893	35.117	-0.200	-0.200	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.831	0.890	35.069	0.163	0.163	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.812	-0.886	34.078	-0.197	-0.197	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.037	0.000	28.665	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.046	0.027	30.414	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.797	-0.869	31.478	-0.193	-0.193	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.015	-0.018	27.118	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.081	-0.047	26.768	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.008	-0.002	26.928	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.958	-0.980	27.690	-0.266	-0.266	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.053	-0.036	22.446	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.058	-0.028	21.712	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.022	0.001	24.014	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.064	-0.016	25.764	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.021	-0.005	28.491	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.005	0.002	32.178	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.065	-0.026	34.352	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.751	-0.835	37.445	-0.147	-0.147	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.078	0.017	40.654	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.733	0.824	42.796	0.136	0.136	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.057	-0.023	39.861	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.008	0.009	39.671	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.027	0.016	44.077	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.842	-0.921	46.263	-0.115	-0.115	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.015	-0.003	47.758	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.006	0.017	43.521	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.054	-0.031	42.493	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.945	-0.967	43.977	-0.113	-0.113	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.060	-0.022	39.578	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.025	-0.018	37.491	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.009	-0.005	39.967	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.931	-0.963	36.010	-0.152	-0.152	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.048	0.038	35.800	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.016	-0.018	37.569	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.007	0.020	35.041	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.028	-0.017	31.940	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.026	-0.014	35.320	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.071	0.026	37.077	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.935	0.964	36.774	0.179	0.179	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.012	-0.003	28.841	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.013	0.010	33.747	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.860	0.909	35.216	0.152	0.152	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.103	-0.040	32.142	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.011	-0.020	28.828	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.029	-0.022	31.048	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.014	-0.001	30.466	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	CYS	0	0.000	-0.011	33.516	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.015	0.013	34.869	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.010	-0.010	36.230	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.063	0.024	37.813	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.830	-0.908	36.744	-0.171	-0.171	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.780	0.861	35.087	0.187	0.187	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.921	-0.954	35.124	-0.176	-0.176	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.012	-0.007	34.951	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.816	0.907	27.211	0.244	0.244	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.065	0.035	32.476	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.801	-0.858	32.269	-0.210	-0.210	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.007	-0.015	28.855	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.008	-0.002	31.879	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.001	-0.018	27.711	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.074	0.040	31.634	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.795	-0.847	27.105	-0.307	-0.307	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.001	0.000	26.097	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.062	-0.065	21.922	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.880	-0.932	21.467	-0.459	-0.459	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.900	-0.959	18.593	-0.627	-0.627	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.007	-0.002	21.025	0.034	0.034	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.009	-0.003	22.630	0.028	0.028	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.026	0.012	23.366	0.029	0.029	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.819	-0.890	20.405	-0.478	-0.478	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.053	-0.017	23.624	0.024	0.024	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.006	0.000	26.548	0.025	0.025	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.802	0.863	20.330	0.453	0.453	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.071	-0.032	25.186	0.017	0.017	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.044	-0.020	27.394	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.010	-0.015	30.445	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.026	-0.003	29.683	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.030	-0.007	29.991	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.053	-0.021	27.952	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.045	0.014	26.728	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.054	-0.017	28.472	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.002	0.007	25.490	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.030	-0.028	29.525	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.014	0.010	29.467	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.051	0.023	32.061	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.032	-0.015	34.385	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.815	0.884	30.910	0.257	0.257	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.017	-0.037	36.396	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.841	-0.929	39.608	-0.158	-0.158	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.018	0.006	34.369	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.856	-0.922	37.762	-0.191	-0.191	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.932	-0.969	40.135	-0.132	-0.132	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.070	-0.030	40.262	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.014	-0.006	36.967	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.854	-0.913	41.542	-0.140	-0.140	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.757	0.878	44.857	0.126	0.126	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.064	-0.033	40.800	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.084	-0.046	40.240	0.006	0.006	0.000	0.000	0.000	0.000

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