FMO DATABASE

FMODB ID: 1495Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1134019.970297
FMO2-HF: Nuclear repulsion	1079409.676238
FMO2-HF: Total energy	-54610.294058
FMO2-MP2: Total energy	-54770.833791

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.
0.453	2.327	0.008	-0.794	-1.087	0.005

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 : -0.020 / q_NPA : -0.012

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	-0.042	-0.031	3.433	0.306	2.180	0.008	-0.794	-1.087	0.005
4	B	4	THR	0	-0.015	-0.008	5.556	0.105	0.105	0.000	0.000	0.000	0.000
5	B	5	ALA	0	0.020	0.006	9.240	0.146	0.146	0.000	0.000	0.000	0.000
6	B	6	SER	0	-0.054	-0.023	12.587	-0.010	-0.010	0.000	0.000	0.000	0.000
7	B	7	PHE	0	0.048	0.006	16.151	0.029	0.029	0.000	0.000	0.000	0.000
8	B	8	THR	0	-0.013	0.011	19.708	-0.011	-0.011	0.000	0.000	0.000	0.000
9	B	9	VAL	0	-0.009	-0.001	22.242	0.016	0.016	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.003	-0.006	24.852	0.008	0.008	0.000	0.000	0.000	0.000
11	B	11	ALA	0	0.015	0.000	28.659	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.017	-0.001	31.875	0.007	0.007	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.007	-0.004	35.036	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	14	VAL	0	0.006	-0.002	38.100	0.004	0.004	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.914	-0.961	41.766	-0.098	-0.098	0.000	0.000	0.000	0.000
16	B	16	PRO	0	-0.065	-0.030	44.890	0.003	0.003	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.037	0.022	47.797	0.001	0.001	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.910	0.956	45.868	0.088	0.088	0.000	0.000	0.000	0.000
19	B	19	ILE	0	0.041	0.024	53.126	0.000	0.000	0.000	0.000	0.000	0.000
20	B	20	THR	0	-0.051	-0.025	55.887	0.000	0.000	0.000	0.000	0.000	0.000
21	B	21	LEU	0	0.040	0.003	58.580	0.001	0.001	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.037	-0.002	61.714	0.000	0.000	0.000	0.000	0.000	0.000
23	B	23	TYR	0	0.040	0.026	64.108	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.930	0.965	67.898	0.042	0.042	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.914	-0.958	69.838	-0.036	-0.036	0.000	0.000	0.000	0.000
26	B	26	GLY	0	-0.011	0.007	73.625	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.046	-0.029	75.855	0.000	0.000	0.000	0.000	0.000	0.000
28	B	28	PRO	0	0.023	0.018	79.173	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.019	0.003	80.502	0.000	0.000	0.000	0.000	0.000	0.000
30	B	30	THR	0	-0.032	-0.028	84.221	0.000	0.000	0.000	0.000	0.000	0.000
31	B	31	ILE	0	-0.037	0.024	87.847	0.000	0.000	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.003	-0.016	90.396	0.000	0.000	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.949	-0.951	93.055	-0.020	-0.020	0.000	0.000	0.000	0.000
34	B	34	ASN	0	-0.031	-0.026	94.744	0.000	0.000	0.000	0.000	0.000	0.000
35	B	35	GLY	0	-0.052	-0.028	94.002	0.000	0.000	0.000	0.000	0.000	0.000
36	B	36	ASN	0	0.028	0.028	90.978	0.000	0.000	0.000	0.000	0.000	0.000
37	B	37	ILE	0	-0.003	-0.005	84.329	0.000	0.000	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.816	-0.929	85.536	-0.026	-0.026	0.000	0.000	0.000	0.000
39	B	39	THR	0	-0.035	0.000	84.211	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.880	-0.948	79.109	-0.031	-0.031	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.001	0.006	80.002	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.060	-0.035	73.151	0.000	0.000	0.000	0.000	0.000	0.000
43	B	43	VAL	0	0.015	0.009	76.278	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.049	0.015	73.312	0.000	0.000	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.098	-0.054	67.646	0.000	0.000	0.000	0.000	0.000	0.000
46	B	46	LEU	0	-0.008	0.001	66.502	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	THR	0	-0.003	-0.026	60.932	0.000	0.000	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.014	0.005	59.993	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.077	0.019	57.487	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	GLY	0	-0.062	-0.021	53.401	0.000	0.000	0.000	0.000	0.000	0.000
51	B	51	TYR	0	-0.022	-0.058	52.573	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.964	0.989	46.024	0.081	0.081	0.000	0.000	0.000	0.000
53	B	53	THR	0	0.050	0.007	50.710	0.003	0.003	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.000	0.003	51.834	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	55	THR	0	-0.029	-0.016	54.340	0.002	0.002	0.000	0.000	0.000	0.000
56	B	56	THR	0	0.011	0.026	56.667	0.000	0.000	0.000	0.000	0.000	0.000
57	B	57	SER	0	0.017	0.007	60.096	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	THR	0	-0.034	-0.019	63.575	0.000	0.000	0.000	0.000	0.000	0.000
59	B	59	SER	0	-0.098	-0.032	59.838	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	VAL	0	0.016	0.011	61.737	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.017	0.001	63.837	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	PHE	0	-0.006	0.005	66.499	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	63	THR	0	0.000	0.004	69.462	0.001	0.001	0.000	0.000	0.000	0.000
64	B	64	ASP	-1	-0.739	-0.883	71.751	-0.034	-0.034	0.000	0.000	0.000	0.000
65	B	65	ALA	0	-0.020	-0.020	74.652	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	ALA	0	-0.034	-0.002	77.246	0.001	0.001	0.000	0.000	0.000	0.000
67	B	67	GLY	0	-0.003	0.004	76.450	0.001	0.001	0.000	0.000	0.000	0.000
68	B	68	ASP	-1	-0.943	-0.979	77.514	-0.028	-0.028	0.000	0.000	0.000	0.000
69	B	69	PRO	0	0.021	0.011	76.309	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	70	MET	0	-0.056	-0.038	75.139	0.001	0.001	0.000	0.000	0.000	0.000
71	B	71	TYR	0	-0.078	-0.039	76.173	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.002	0.015	72.601	0.000	0.000	0.000	0.000	0.000	0.000
73	B	73	THR	0	-0.028	-0.027	77.146	0.001	0.001	0.000	0.000	0.000	0.000
74	B	74	PHE	0	0.003	0.019	75.960	0.000	0.000	0.000	0.000	0.000	0.000
75	B	75	THR	0	0.030	0.004	81.248	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.031	-0.003	83.424	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	GLN	0	-0.060	-0.040	81.786	0.001	0.001	0.000	0.000	0.000	0.000
78	B	78	ASP	-1	-0.787	-0.877	85.447	-0.025	-0.025	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.004	-0.027	89.244	0.000	0.000	0.000	0.000	0.000	0.000
80	B	80	ASN	0	-0.108	-0.051	90.898	0.001	0.001	0.000	0.000	0.000	0.000
81	B	81	ASN	0	-0.035	-0.003	87.604	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	HIS	0	0.001	0.010	89.332	0.000	0.000	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.014	-0.026	84.523	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	PHE	0	-0.043	-0.030	81.117	0.001	0.001	0.000	0.000	0.000	0.000
85	B	85	THR	0	0.026	0.035	81.339	0.000	0.000	0.000	0.000	0.000	0.000
86	B	86	THR	0	-0.039	-0.021	77.369	0.000	0.000	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.951	0.983	76.260	0.031	0.031	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.021	0.013	69.869	0.000	0.000	0.000	0.000	0.000	0.000
89	B	89	ILE	0	-0.003	-0.011	71.167	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	GLY	0	0.024	0.004	68.071	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	91	LYS	1	0.888	0.966	67.483	0.037	0.037	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.735	-0.867	63.978	-0.043	-0.043	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.053	-0.038	61.111	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ARG	1	0.871	0.937	63.139	0.040	0.040	0.000	0.000	0.000	0.000
95	B	95	ASP	-1	-0.921	-0.949	66.142	-0.036	-0.036	0.000	0.000	0.000	0.000
96	B	96	PHE	0	-0.049	-0.037	68.170	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.921	-0.962	69.168	-0.035	-0.035	0.000	0.000	0.000	0.000
98	B	98	ILE	0	-0.010	0.001	65.173	0.000	0.000	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.010	-0.019	69.157	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	PRO	0	-0.034	0.009	66.386	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	101	LYS	1	0.935	0.966	66.503	0.041	0.041	0.000	0.000	0.000	0.000
102	B	102	VAL	0	0.017	0.015	69.414	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	103	ASN	0	-0.031	-0.027	72.132	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLY	0	-0.041	-0.023	70.453	0.001	0.001	0.000	0.000	0.000	0.000
105	B	105	GLU	-1	-0.929	-0.962	71.530	-0.033	-0.033	0.000	0.000	0.000	0.000
106	B	106	ASN	0	-0.019	-0.006	68.183	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	LEU	0	0.010	0.011	72.168	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	VAL	0	-0.044	-0.035	72.793	0.001	0.001	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.021	0.016	70.803	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	110	ASP	-1	-0.952	-0.964	67.295	-0.038	-0.038	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.844	-0.949	63.057	-0.046	-0.046	0.000	0.000	0.000	0.000
112	B	112	VAL	0	0.015	0.020	62.923	0.000	0.000	0.000	0.000	0.000	0.000
113	B	113	VAL	0	-0.062	-0.038	56.259	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	114	LEU	0	-0.040	-0.016	58.838	0.001	0.001	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.051	0.025	58.093	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	116	THR	0	-0.014	0.014	52.128	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	117	GLY	0	-0.020	0.002	53.784	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.024	-0.022	54.681	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	119	GLN	0	-0.001	0.024	58.303	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.856	-0.899	61.696	-0.048	-0.048	0.000	0.000	0.000	0.000
121	B	121	PHE	0	-0.013	-0.025	64.176	0.001	0.001	0.000	0.000	0.000	0.000
122	B	122	PHE	0	-0.033	-0.023	68.190	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	VAL	0	0.024	0.020	71.657	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	ARG	1	0.893	0.944	74.226	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	SER	0	0.017	-0.005	77.515	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.018	0.006	80.337	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.030	-0.004	82.910	0.001	0.001	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.008	-0.010	85.703	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	129	LYS	1	0.931	0.961	86.185	0.026	0.026	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.021	0.041	90.039	0.000	0.000	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.009	-0.004	91.812	0.001	0.001	0.000	0.000	0.000	0.000
132	B	132	LYS	1	0.948	0.977	92.792	0.020	0.020	0.000	0.000	0.000	0.000
133	B	133	LEU	0	0.034	0.024	87.550	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	ALA	0	0.059	0.053	91.299	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	ALA	0	-0.051	-0.073	88.710	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	GLY	0	-0.024	-0.025	86.731	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.954	0.960	82.471	0.030	0.030	0.000	0.000	0.000	0.000
138	B	138	TYR	0	0.028	0.038	82.662	0.001	0.001	0.000	0.000	0.000	0.000
139	B	139	THR	0	-0.097	-0.057	78.858	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	140	ASP	-1	-0.735	-0.895	76.148	-0.033	-0.033	0.000	0.000	0.000	0.000
141	B	141	ALA	0	-0.095	-0.037	73.556	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	142	VAL	0	-0.001	0.004	70.075	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	THR	0	-0.056	-0.018	66.580	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	144	VAL	0	0.002	-0.001	64.115	0.001	0.001	0.000	0.000	0.000	0.000
145	B	145	THR	0	-0.030	-0.009	62.766	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	146	VAL	0	0.015	-0.002	58.277	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.049	-0.027	59.129	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	148	ASN	0	-0.031	-0.025	53.697	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	149	GLN	0	0.042	0.031	51.610	-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)