FMO DATABASE

FMODB ID: GNV81

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	OptHSide
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	-1135444.725947
FMO2-HF: Nuclear repulsion	1080833.710237
FMO2-HF: Total energy	-54611.015709
FMO2-MP2: Total energy	-54771.504148

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.
0.502	2.318	-0.002	-0.763	-1.05	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 : -0.017 / q_NPA : -0.011

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	-0.031	-0.022	3.606	0.377	2.193	-0.002	-0.763	-1.050	0.004
4	B	4	THR	0	-0.011	-0.012	5.610	0.093	0.093	0.000	0.000	0.000	0.000
5	B	5	ALA	0	0.013	0.007	9.303	0.149	0.149	0.000	0.000	0.000	0.000
6	B	6	SER	0	-0.055	-0.025	12.642	-0.013	-0.013	0.000	0.000	0.000	0.000
7	B	7	PHE	0	0.037	0.002	16.211	0.028	0.028	0.000	0.000	0.000	0.000
8	B	8	THR	0	-0.005	0.011	19.764	-0.021	-0.021	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.007	0.010	22.370	0.016	0.016	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.012	-0.013	24.905	0.009	0.009	0.000	0.000	0.000	0.000
11	B	11	ALA	0	0.015	0.003	28.711	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.010	0.000	31.924	0.007	0.007	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.011	0.000	35.315	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	14	VAL	0	0.008	-0.003	38.151	0.004	0.004	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.872	-0.925	41.816	-0.094	-0.094	0.000	0.000	0.000	0.000
16	B	16	PRO	0	-0.057	-0.030	44.933	0.003	0.003	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.040	0.025	47.845	0.000	0.000	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.915	0.957	45.749	0.087	0.087	0.000	0.000	0.000	0.000
19	B	19	ILE	0	0.044	0.023	53.126	0.000	0.000	0.000	0.000	0.000	0.000
20	B	20	THR	0	-0.055	-0.029	55.837	0.000	0.000	0.000	0.000	0.000	0.000
21	B	21	LEU	0	0.043	0.003	58.580	0.001	0.001	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.033	0.001	61.727	0.000	0.000	0.000	0.000	0.000	0.000
23	B	23	TYR	0	0.038	0.018	64.108	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.923	0.966	67.898	0.041	0.041	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.917	-0.962	69.838	-0.036	-0.036	0.000	0.000	0.000	0.000
26	B	26	GLY	0	-0.010	0.006	73.625	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.042	-0.029	75.855	0.000	0.000	0.000	0.000	0.000	0.000
28	B	28	PRO	0	0.022	0.019	79.185	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.012	-0.003	80.393	0.000	0.000	0.000	0.000	0.000	0.000
30	B	30	THR	0	-0.019	-0.005	84.221	0.000	0.000	0.000	0.000	0.000	0.000
31	B	31	ILE	0	-0.008	-0.004	87.847	0.000	0.000	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.039	-0.019	90.510	0.000	0.000	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.918	-0.937	93.055	-0.020	-0.020	0.000	0.000	0.000	0.000
34	B	34	ASN	0	0.018	-0.005	94.557	0.000	0.000	0.000	0.000	0.000	0.000
35	B	35	GLY	0	-0.036	-0.019	93.996	0.000	0.000	0.000	0.000	0.000	0.000
36	B	36	ASN	0	0.022	0.022	90.930	0.000	0.000	0.000	0.000	0.000	0.000
37	B	37	ILE	0	0.010	0.003	84.301	0.000	0.000	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.811	-0.921	85.698	-0.025	-0.025	0.000	0.000	0.000	0.000
39	B	39	THR	0	-0.048	-0.019	84.363	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.815	-0.887	79.165	-0.031	-0.031	0.000	0.000	0.000	0.000
41	B	41	LEU	0	0.015	0.019	80.002	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.064	-0.036	73.069	0.000	0.000	0.000	0.000	0.000	0.000
43	B	43	VAL	0	0.025	0.010	76.627	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.041	0.023	73.320	0.000	0.000	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.106	-0.060	67.692	0.000	0.000	0.000	0.000	0.000	0.000
46	B	46	LEU	0	-0.006	0.005	66.587	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	THR	0	0.004	-0.010	60.985	0.000	0.000	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.011	0.008	60.098	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.078	0.021	57.487	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	GLY	0	-0.060	-0.021	53.401	0.000	0.000	0.000	0.000	0.000	0.000
51	B	51	TYR	0	-0.002	-0.025	52.573	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.903	0.952	45.973	0.081	0.081	0.000	0.000	0.000	0.000
53	B	53	THR	0	0.038	0.006	50.821	0.003	0.003	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.010	0.010	51.898	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	55	THR	0	-0.021	-0.019	54.405	0.002	0.002	0.000	0.000	0.000	0.000
56	B	56	THR	0	0.001	0.019	56.729	0.000	0.000	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.013	-0.017	60.159	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	THR	0	-0.036	-0.053	63.553	0.000	0.000	0.000	0.000	0.000	0.000
59	B	59	SER	0	-0.107	-0.039	59.857	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	VAL	0	-0.001	-0.002	61.659	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.030	0.010	63.895	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	PHE	0	-0.008	0.003	66.368	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	63	THR	0	0.011	0.007	69.515	0.001	0.001	0.000	0.000	0.000	0.000
64	B	64	ASP	-1	-0.751	-0.871	71.802	-0.033	-0.033	0.000	0.000	0.000	0.000
65	B	65	ALA	0	-0.020	-0.024	74.701	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	ALA	0	-0.040	-0.003	77.294	0.001	0.001	0.000	0.000	0.000	0.000
67	B	67	GLY	0	0.007	0.006	76.503	0.001	0.001	0.000	0.000	0.000	0.000
68	B	68	ASP	-1	-0.949	-0.981	77.567	-0.028	-0.028	0.000	0.000	0.000	0.000
69	B	69	PRO	0	0.012	0.003	76.372	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	70	MET	0	-0.066	-0.041	75.183	0.001	0.001	0.000	0.000	0.000	0.000
71	B	71	TYR	0	-0.068	-0.042	76.231	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.010	0.025	72.611	0.000	0.000	0.000	0.000	0.000	0.000
73	B	73	THR	0	-0.015	-0.025	77.185	0.001	0.001	0.000	0.000	0.000	0.000
74	B	74	PHE	0	0.001	0.013	75.918	0.000	0.000	0.000	0.000	0.000	0.000
75	B	75	THR	0	0.015	-0.001	81.248	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.032	-0.016	83.424	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	GLN	0	-0.041	-0.030	81.851	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	ASP	-1	-0.806	-0.870	85.447	-0.025	-0.025	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.005	-0.018	89.244	0.000	0.000	0.000	0.000	0.000	0.000
80	B	80	ASN	0	-0.113	-0.062	90.898	0.001	0.001	0.000	0.000	0.000	0.000
81	B	81	ASN	0	-0.030	0.002	87.520	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	HIS	0	0.000	0.006	89.252	0.000	0.000	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.021	-0.036	84.450	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	PHE	0	-0.043	-0.021	80.874	0.001	0.001	0.000	0.000	0.000	0.000
85	B	85	THR	0	0.022	0.030	81.375	0.000	0.000	0.000	0.000	0.000	0.000
86	B	86	THR	0	-0.047	-0.027	77.390	0.000	0.000	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.904	0.936	76.208	0.031	0.031	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.014	0.007	69.903	0.000	0.000	0.000	0.000	0.000	0.000
89	B	89	ILE	0	0.002	-0.008	71.173	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	GLY	0	0.021	0.004	68.070	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	91	LYS	1	0.799	0.906	67.491	0.036	0.036	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.704	-0.842	63.976	-0.043	-0.043	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.017	-0.022	61.086	0.000	0.000	0.000	0.000	0.000	0.000
94	B	94	ARG	1	0.773	0.873	63.160	0.040	0.040	0.000	0.000	0.000	0.000
95	B	95	ASP	-1	-0.902	-0.948	66.164	-0.036	-0.036	0.000	0.000	0.000	0.000
96	B	96	PHE	0	-0.008	0.003	68.202	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.900	-0.940	69.189	-0.035	-0.035	0.000	0.000	0.000	0.000
98	B	98	ILE	0	0.010	0.011	65.172	0.000	0.000	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.006	-0.013	69.178	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	PRO	0	-0.023	0.020	66.346	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	101	LYS	1	0.804	0.884	67.450	0.038	0.038	0.000	0.000	0.000	0.000
102	B	102	VAL	0	0.007	0.006	69.473	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	103	ASN	0	-0.030	-0.034	72.219	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLY	0	-0.011	-0.003	70.510	0.001	0.001	0.000	0.000	0.000	0.000
105	B	105	GLU	-1	-0.851	-0.920	71.588	-0.034	-0.034	0.000	0.000	0.000	0.000
106	B	106	ASN	0	-0.013	-0.002	68.019	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	LEU	0	0.012	0.018	72.230	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	VAL	0	-0.040	-0.034	72.726	0.001	0.001	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.024	0.018	70.827	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	110	ASP	-1	-0.949	-0.961	67.094	-0.037	-0.037	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.754	-0.865	63.151	-0.045	-0.045	0.000	0.000	0.000	0.000
112	B	112	VAL	0	-0.007	0.014	62.956	0.000	0.000	0.000	0.000	0.000	0.000
113	B	113	VAL	0	-0.053	-0.031	56.277	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	114	LEU	0	-0.029	-0.007	58.866	0.001	0.001	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.034	0.021	58.108	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	116	THR	0	-0.010	-0.014	52.225	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	117	GLY	0	-0.022	0.005	53.784	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.019	-0.020	54.681	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	119	GLN	0	-0.022	0.004	58.303	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.875	-0.922	61.696	-0.047	-0.047	0.000	0.000	0.000	0.000
121	B	121	PHE	0	0.005	-0.014	64.324	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	PHE	0	-0.034	-0.019	68.190	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	VAL	0	0.027	0.021	71.657	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	ARG	1	0.869	0.925	74.226	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	SER	0	0.026	0.002	77.515	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.019	0.008	79.900	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.029	-0.006	82.910	0.001	0.001	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.019	0.000	85.703	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	129	LYS	1	0.922	0.955	85.944	0.026	0.026	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.027	0.040	90.078	0.000	0.000	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.014	-0.004	91.807	0.001	0.001	0.000	0.000	0.000	0.000
132	B	132	LYS	1	0.855	0.931	92.792	0.021	0.021	0.000	0.000	0.000	0.000
133	B	133	LEU	0	0.029	0.027	87.613	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	ALA	0	0.044	0.038	91.250	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	ALA	0	-0.036	-0.051	89.424	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	GLY	0	-0.050	-0.035	86.214	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.965	0.984	81.884	0.030	0.030	0.000	0.000	0.000	0.000
138	B	138	TYR	0	0.035	0.038	82.672	0.001	0.001	0.000	0.000	0.000	0.000
139	B	139	THR	0	-0.051	-0.040	78.882	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	140	ASP	-1	-0.786	-0.915	76.259	-0.033	-0.033	0.000	0.000	0.000	0.000
141	B	141	ALA	0	-0.075	-0.029	73.654	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.000	0.006	70.143	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	THR	0	-0.052	-0.015	66.605	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.005	-0.004	64.191	0.001	0.001	0.000	0.000	0.000	0.000
145	B	145	THR	0	-0.028	-0.007	62.954	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	146	VAL	0	0.016	-0.002	58.335	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.045	-0.025	59.187	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	148	ASN	0	-0.039	-0.029	53.752	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	149	GLN	0	0.032	0.027	51.669	-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)