FMO DATABASE

FMODB ID: 82QGY

Calculation Name: 3DOS-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DOS

Chain ID: B

ChEMBL ID:

UniProt ID: P26926

Base Structure: X-ray

Registration Date: 2023-03-14

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	149
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1140925.178998
FMO2-HF: Nuclear repulsion	1086313.502965
FMO2-HF: Total energy	-54611.676033
FMO2-MP2: Total energy	-54772.181627

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(B:1:ALA)

Summations of interaction energy for fragment #1(B:1:ALA)

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.
0.443	2.002	-0.006	-0.707	-0.847	0.004

Interaction energy analysis for fragmet #1(B:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / 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

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	B	3	LEU	0	-0.032	-0.018	3.858	0.160	1.719	-0.006	-0.707	-0.847	0.004
4	B	4	THR	0	-0.028	-0.017	6.101	0.240	0.240	0.000	0.000	0.000	0.000
5	B	5	ALA	0	0.019	0.009	9.808	0.131	0.131	0.000	0.000	0.000	0.000
6	B	6	SER	0	-0.045	-0.023	13.288	0.007	0.007	0.000	0.000	0.000	0.000
7	B	7	PHE	0	0.038	0.007	16.894	0.026	0.026	0.000	0.000	0.000	0.000
8	B	8	THR	0	-0.003	0.008	20.477	-0.016	-0.016	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.010	0.010	22.610	0.020	0.020	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.024	-0.011	25.250	0.011	0.011	0.000	0.000	0.000	0.000
11	B	11	ALA	0	0.030	0.014	29.086	-0.004	-0.004	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.042	-0.028	32.161	0.007	0.007	0.000	0.000	0.000	0.000
13	B	13	LEU	0	0.000	0.009	35.958	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	14	VAL	0	0.018	0.002	38.726	0.003	0.003	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.809	-0.889	42.522	-0.095	-0.095	0.000	0.000	0.000	0.000
16	B	16	PRO	0	-0.020	-0.013	45.315	0.003	0.003	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.037	0.027	48.481	0.000	0.000	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.821	0.895	45.950	0.090	0.090	0.000	0.000	0.000	0.000
19	B	19	ILE	0	0.018	0.014	52.979	0.001	0.001	0.000	0.000	0.000	0.000
20	B	20	THR	0	-0.055	-0.029	55.863	0.000	0.000	0.000	0.000	0.000	0.000
21	B	21	LEU	0	0.047	0.013	58.627	0.001	0.001	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.029	0.003	61.581	0.000	0.000	0.000	0.000	0.000	0.000
23	B	23	TYR	0	0.015	0.000	63.818	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.897	0.953	67.626	0.040	0.040	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.911	-0.951	69.686	-0.035	-0.035	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.001	0.006	73.323	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.035	-0.018	75.877	0.000	0.000	0.000	0.000	0.000	0.000
28	B	28	PRO	0	-0.003	-0.001	79.314	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.018	0.004	80.185	0.001	0.001	0.000	0.000	0.000	0.000
30	B	30	THR	0	-0.013	0.004	83.964	0.000	0.000	0.000	0.000	0.000	0.000
31	B	31	ILE	0	0.004	-0.004	87.585	0.000	0.000	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.047	-0.010	90.096	0.000	0.000	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.913	-0.933	93.011	-0.020	-0.020	0.000	0.000	0.000	0.000
34	B	34	ASN	0	0.045	0.002	94.502	0.000	0.000	0.000	0.000	0.000	0.000
35	B	35	GLY	0	-0.012	-0.016	94.672	0.000	0.000	0.000	0.000	0.000	0.000
36	B	36	ASN	0	0.015	0.022	90.835	0.000	0.000	0.000	0.000	0.000	0.000
37	B	37	ILE	0	0.016	0.011	84.402	0.000	0.000	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.808	-0.917	85.843	-0.025	-0.025	0.000	0.000	0.000	0.000
39	B	39	THR	0	-0.044	-0.020	84.377	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.819	-0.891	79.303	-0.031	-0.031	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.005	0.010	79.641	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.047	-0.024	72.959	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	43	VAL	0	0.021	0.008	76.669	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.051	0.023	73.142	0.000	0.000	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.114	-0.057	67.451	0.000	0.000	0.000	0.000	0.000	0.000
46	B	46	LEU	0	0.015	0.006	67.148	0.000	0.000	0.000	0.000	0.000	0.000
47	B	47	THR	0	-0.002	-0.017	61.210	0.000	0.000	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.003	0.012	60.436	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.057	0.006	57.740	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	GLY	0	-0.049	-0.007	53.632	0.000	0.000	0.000	0.000	0.000	0.000
51	B	51	TYR	0	0.010	-0.011	52.683	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.897	0.946	46.201	0.086	0.086	0.000	0.000	0.000	0.000
53	B	53	THR	0	0.022	0.002	51.417	0.003	0.003	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.024	0.013	52.142	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	55	THR	0	0.005	-0.003	54.690	0.002	0.002	0.000	0.000	0.000	0.000
56	B	56	THR	0	-0.034	-0.011	57.136	0.000	0.000	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.011	-0.012	60.681	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	THR	0	-0.036	-0.061	64.152	0.000	0.000	0.000	0.000	0.000	0.000
59	B	59	SER	0	-0.087	-0.041	60.401	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	VAL	0	-0.005	-0.001	61.992	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.022	0.003	64.197	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	PHE	0	0.029	0.012	66.554	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	63	THR	0	-0.020	-0.015	69.640	0.001	0.001	0.000	0.000	0.000	0.000
64	B	64	ASP	-1	-0.703	-0.834	72.279	-0.034	-0.034	0.000	0.000	0.000	0.000
65	B	65	ALA	0	-0.030	-0.020	75.275	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	ALA	0	-0.051	-0.016	77.794	0.001	0.001	0.000	0.000	0.000	0.000
67	B	67	GLY	0	0.004	-0.002	77.343	0.001	0.001	0.000	0.000	0.000	0.000
68	B	68	ASP	-1	-0.858	-0.923	78.430	-0.029	-0.029	0.000	0.000	0.000	0.000
69	B	69	PRO	0	0.006	-0.009	77.084	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	70	MET	0	-0.057	-0.026	75.397	0.001	0.001	0.000	0.000	0.000	0.000
71	B	71	TYR	0	-0.069	-0.037	76.424	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.001	0.006	72.903	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	73	THR	0	-0.026	-0.028	77.528	0.001	0.001	0.000	0.000	0.000	0.000
74	B	74	PHE	0	0.015	0.021	75.965	0.000	0.000	0.000	0.000	0.000	0.000
75	B	75	THR	0	0.014	-0.002	81.322	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.055	-0.041	83.643	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	GLN	0	-0.024	-0.021	81.257	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	ASP	-1	-0.846	-0.896	85.478	-0.025	-0.025	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.010	0.005	89.210	0.000	0.000	0.000	0.000	0.000	0.000
80	B	80	ASN	0	-0.090	-0.054	90.496	0.001	0.001	0.000	0.000	0.000	0.000
81	B	81	ASN	0	-0.038	-0.011	87.270	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	HIS	0	0.025	0.011	89.368	0.000	0.000	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.034	-0.038	84.610	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	PHE	0	-0.042	-0.026	81.143	0.001	0.001	0.000	0.000	0.000	0.000
85	B	85	THR	0	0.016	0.019	81.808	0.000	0.000	0.000	0.000	0.000	0.000
86	B	86	THR	0	-0.051	-0.034	77.835	0.000	0.000	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.901	0.934	76.259	0.032	0.032	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.017	0.009	69.833	0.000	0.000	0.000	0.000	0.000	0.000
89	B	89	ILE	0	0.009	0.001	71.515	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	GLY	0	0.015	-0.007	68.471	0.000	0.000	0.000	0.000	0.000	0.000
91	B	91	LYS	1	0.779	0.902	67.666	0.037	0.037	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.664	-0.820	63.963	-0.044	-0.044	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.044	-0.034	60.953	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ARG	1	0.697	0.811	63.162	0.042	0.042	0.000	0.000	0.000	0.000
95	B	95	ASP	-1	-0.887	-0.948	66.358	-0.036	-0.036	0.000	0.000	0.000	0.000
96	B	96	PHE	0	-0.026	-0.009	68.167	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.875	-0.927	69.169	-0.036	-0.036	0.000	0.000	0.000	0.000
98	B	98	ILE	0	-0.010	0.001	65.573	0.000	0.000	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.010	-0.024	69.416	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	PRO	0	-0.022	0.017	66.466	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	101	LYS	1	0.817	0.912	67.698	0.041	0.041	0.000	0.000	0.000	0.000
102	B	102	VAL	0	-0.006	-0.006	69.727	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	103	ASN	0	-0.031	-0.027	72.515	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLY	0	-0.002	0.014	71.560	0.001	0.001	0.000	0.000	0.000	0.000
105	B	105	GLU	-1	-0.867	-0.948	71.751	-0.038	-0.038	0.000	0.000	0.000	0.000
106	B	106	ASN	0	-0.004	-0.002	68.075	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	LEU	0	0.005	0.008	72.334	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	VAL	0	-0.048	-0.032	72.780	0.001	0.001	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.063	0.042	70.524	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	110	ASP	-1	-0.849	-0.889	67.429	-0.040	-0.040	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.750	-0.826	63.711	-0.048	-0.048	0.000	0.000	0.000	0.000
112	B	112	VAL	0	-0.015	-0.002	62.817	0.000	0.000	0.000	0.000	0.000	0.000
113	B	113	VAL	0	-0.055	-0.028	56.251	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	114	LEU	0	-0.008	0.003	59.300	0.001	0.001	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.015	0.008	58.023	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	116	THR	0	-0.004	-0.011	52.438	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	117	GLY	0	-0.018	0.013	53.734	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.025	-0.033	54.510	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	119	GLN	0	-0.041	-0.009	58.260	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.846	-0.900	61.742	-0.046	-0.046	0.000	0.000	0.000	0.000
121	B	121	PHE	0	0.003	-0.002	64.252	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	PHE	0	-0.042	-0.031	68.257	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	VAL	0	0.029	0.024	71.809	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	ARG	1	0.861	0.922	74.363	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	SER	0	0.010	-0.021	77.648	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.031	0.006	79.996	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.050	0.018	83.271	0.001	0.001	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.013	-0.005	85.881	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	129	LYS	1	0.857	0.919	84.724	0.028	0.028	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.034	0.024	89.762	0.000	0.000	0.000	0.000	0.000	0.000
131	B	131	GLY	0	-0.031	-0.007	92.135	0.001	0.001	0.000	0.000	0.000	0.000
132	B	132	LYS	1	0.838	0.922	92.330	0.020	0.020	0.000	0.000	0.000	0.000
133	B	133	LEU	0	0.021	0.024	87.849	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	ALA	0	0.017	0.015	91.588	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	ALA	0	-0.028	-0.023	89.851	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	GLY	0	-0.036	-0.016	86.499	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.929	0.956	81.462	0.029	0.029	0.000	0.000	0.000	0.000
138	B	138	TYR	0	0.075	0.040	82.895	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	THR	0	-0.095	-0.044	79.245	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	140	ASP	-1	-0.754	-0.893	76.571	-0.034	-0.034	0.000	0.000	0.000	0.000
141	B	141	ALA	0	-0.083	-0.046	74.124	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	VAL	0	-0.006	0.004	70.517	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	143	THR	0	-0.011	0.012	67.329	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.028	-0.020	64.630	0.001	0.001	0.000	0.000	0.000	0.000
145	B	145	THR	0	-0.014	0.004	63.311	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	146	VAL	0	0.020	-0.004	58.640	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.036	-0.014	59.416	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	148	ASN	0	-0.049	-0.037	54.394	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	149	GLN	0	-0.001	0.010	52.168	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:ALA)