FMO DATABASE

FMODB ID: 164LZ

Calculation Name: 3Q47-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q47

Chain ID: B

ChEMBL ID:

UniProt ID: Q9WUD1

Base Structure: X-ray

Registration Date: 2023-09-26

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1168472.205965
FMO2-HF: Nuclear repulsion	1114793.838472
FMO2-HF: Total energy	-53678.367493
FMO2-MP2: Total energy	-53833.264741

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:24:SER)

Summations of interaction energy for fragment #1(B:24:SER)

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.
-2.613	-1.041	0.01	-0.624	-0.957	0.003

Interaction energy analysis for fragmet #1(B:24:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.024

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	26	SER	0	0.047	0.010	3.836	-0.336	0.740	-0.014	-0.477	-0.585	0.002
4	B	27	ALA	0	0.051	0.003	6.494	0.322	0.322	0.000	0.000	0.000	0.000
5	B	28	GLN	0	0.015	0.008	9.431	0.180	0.180	0.000	0.000	0.000	0.000
6	B	29	GLU	-1	-0.794	-0.888	6.326	-1.107	-1.107	0.000	0.000	0.000	0.000
7	B	30	LEU	0	-0.037	-0.018	6.164	0.200	0.200	0.000	0.000	0.000	0.000
8	B	31	LYS	1	0.944	0.986	9.516	0.286	0.286	0.000	0.000	0.000	0.000
9	B	32	GLU	-1	-0.946	-0.977	12.560	-0.178	-0.178	0.000	0.000	0.000	0.000
10	B	33	GLN	0	-0.039	-0.030	9.014	0.018	0.018	0.000	0.000	0.000	0.000
11	B	34	GLY	0	0.034	0.010	12.393	0.046	0.046	0.000	0.000	0.000	0.000
12	B	35	ASN	0	0.028	0.024	14.717	0.023	0.023	0.000	0.000	0.000	0.000
13	B	36	ARG	1	0.959	0.991	10.848	0.051	0.051	0.000	0.000	0.000	0.000
14	B	37	LEU	0	0.001	0.001	13.606	0.012	0.012	0.000	0.000	0.000	0.000
15	B	38	PHE	0	0.016	0.009	17.426	0.006	0.006	0.000	0.000	0.000	0.000
16	B	39	VAL	0	-0.023	-0.003	20.253	0.002	0.002	0.000	0.000	0.000	0.000
17	B	40	GLY	0	-0.034	-0.012	20.372	0.002	0.002	0.000	0.000	0.000	0.000
18	B	41	ARG	1	0.901	0.946	21.579	-0.042	-0.042	0.000	0.000	0.000	0.000
19	B	42	LYS	1	0.903	0.969	18.851	-0.109	-0.109	0.000	0.000	0.000	0.000
20	B	43	TYR	0	0.078	0.020	19.280	0.005	0.005	0.000	0.000	0.000	0.000
21	B	44	PRO	0	0.079	0.033	19.735	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	45	GLU	-1	-0.854	-0.934	15.720	0.169	0.169	0.000	0.000	0.000	0.000
23	B	46	ALA	0	-0.013	-0.010	14.972	0.011	0.011	0.000	0.000	0.000	0.000
24	B	47	ALA	0	0.017	-0.001	15.519	-0.012	-0.012	0.000	0.000	0.000	0.000
25	B	48	ALA	0	0.020	0.012	13.742	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	49	CYS	0	-0.059	-0.024	11.141	0.046	0.046	0.000	0.000	0.000	0.000
27	B	50	TYR	0	-0.005	-0.042	11.488	-0.032	-0.032	0.000	0.000	0.000	0.000
28	B	51	GLY	0	0.044	0.029	13.770	-0.031	-0.031	0.000	0.000	0.000	0.000
29	B	52	ARG	1	0.935	0.969	4.662	-1.158	-1.102	-0.001	-0.001	-0.053	0.000
30	B	53	ALA	0	-0.020	-0.011	9.544	-0.060	-0.060	0.000	0.000	0.000	0.000
31	B	54	ILE	0	-0.014	-0.009	11.034	-0.062	-0.062	0.000	0.000	0.000	0.000
32	B	55	THR	0	-0.047	-0.021	9.792	0.003	0.003	0.000	0.000	0.000	0.000
33	B	56	ARG	1	0.842	0.924	3.133	-0.932	-0.492	0.025	-0.146	-0.319	0.001
34	B	57	ASN	0	0.030	0.012	9.664	-0.046	-0.046	0.000	0.000	0.000	0.000
35	B	58	PRO	0	0.036	0.026	13.022	0.020	0.020	0.000	0.000	0.000	0.000
36	B	59	LEU	0	0.049	0.034	16.147	0.026	0.026	0.000	0.000	0.000	0.000
37	B	60	VAL	0	-0.013	0.003	15.735	0.000	0.000	0.000	0.000	0.000	0.000
38	B	61	ALA	0	0.086	0.040	18.565	0.016	0.016	0.000	0.000	0.000	0.000
39	B	62	VAL	0	0.000	-0.014	18.901	0.013	0.013	0.000	0.000	0.000	0.000
40	B	63	TYR	0	-0.020	-0.012	13.484	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	64	TYR	0	-0.003	-0.010	17.687	0.034	0.034	0.000	0.000	0.000	0.000
42	B	65	THR	0	0.009	0.004	20.423	0.012	0.012	0.000	0.000	0.000	0.000
43	B	66	ASN	0	-0.051	-0.023	17.954	0.011	0.011	0.000	0.000	0.000	0.000
44	B	67	ARG	1	0.829	0.890	17.089	-0.049	-0.049	0.000	0.000	0.000	0.000
45	B	68	ALA	0	0.041	0.023	20.093	0.012	0.012	0.000	0.000	0.000	0.000
46	B	69	LEU	0	-0.022	0.005	23.597	0.006	0.006	0.000	0.000	0.000	0.000
47	B	70	CYS	0	-0.064	-0.031	20.265	0.007	0.007	0.000	0.000	0.000	0.000
48	B	71	TYR	0	0.043	-0.002	20.022	0.007	0.007	0.000	0.000	0.000	0.000
49	B	72	LEU	0	0.026	0.013	24.552	0.002	0.002	0.000	0.000	0.000	0.000
50	B	73	LYS	1	0.874	0.951	25.328	-0.022	-0.022	0.000	0.000	0.000	0.000
51	B	74	MET	0	-0.108	-0.037	21.921	0.004	0.004	0.000	0.000	0.000	0.000
52	B	75	GLN	0	0.028	0.020	26.674	0.003	0.003	0.000	0.000	0.000	0.000
53	B	76	GLN	0	-0.020	-0.001	24.730	0.002	0.002	0.000	0.000	0.000	0.000
54	B	77	PRO	0	0.084	0.026	27.669	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	78	GLU	-1	-0.866	-0.935	29.692	0.031	0.031	0.000	0.000	0.000	0.000
56	B	79	GLN	0	0.012	0.002	24.272	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	80	ALA	0	-0.021	-0.009	25.122	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	81	LEU	0	0.036	0.016	26.289	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	82	ALA	0	0.009	-0.001	25.706	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	83	ASP	-1	-0.720	-0.825	21.504	0.019	0.019	0.000	0.000	0.000	0.000
61	B	84	CYS	0	-0.062	-0.024	24.041	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	85	ARG	1	0.949	0.972	26.788	0.001	0.001	0.000	0.000	0.000	0.000
63	B	86	ARG	1	0.911	0.936	21.719	-0.018	-0.018	0.000	0.000	0.000	0.000
64	B	87	ALA	0	-0.010	-0.005	23.788	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	88	LEU	0	-0.048	-0.028	24.658	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	89	GLU	-1	-0.964	-0.968	26.023	-0.038	-0.038	0.000	0.000	0.000	0.000
67	B	90	LEU	0	-0.077	-0.024	20.970	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	91	ASP	-1	-0.865	-0.946	25.028	-0.083	-0.083	0.000	0.000	0.000	0.000
69	B	92	GLY	0	0.017	0.010	27.137	0.007	0.007	0.000	0.000	0.000	0.000
70	B	93	GLN	0	-0.017	-0.019	30.150	0.008	0.008	0.000	0.000	0.000	0.000
71	B	94	SER	0	0.032	0.033	26.588	0.004	0.004	0.000	0.000	0.000	0.000
72	B	95	VAL	0	0.056	0.031	29.339	0.006	0.006	0.000	0.000	0.000	0.000
73	B	96	LYS	1	0.940	0.956	25.412	0.047	0.047	0.000	0.000	0.000	0.000
74	B	97	ALA	0	0.031	0.022	27.013	0.006	0.006	0.000	0.000	0.000	0.000
75	B	98	HIS	0	0.000	0.000	28.436	0.008	0.008	0.000	0.000	0.000	0.000
76	B	99	PHE	0	-0.019	-0.012	30.941	0.005	0.005	0.000	0.000	0.000	0.000
77	B	100	PHE	0	0.010	-0.019	25.425	0.004	0.004	0.000	0.000	0.000	0.000
78	B	101	LEU	0	0.034	0.030	30.083	0.005	0.005	0.000	0.000	0.000	0.000
79	B	102	GLY	0	0.011	-0.003	31.636	0.003	0.003	0.000	0.000	0.000	0.000
80	B	103	GLN	0	-0.037	-0.026	31.796	0.005	0.005	0.000	0.000	0.000	0.000
81	B	104	CYS	0	-0.033	0.001	30.017	0.004	0.004	0.000	0.000	0.000	0.000
82	B	105	GLN	0	0.045	0.013	32.708	0.001	0.001	0.000	0.000	0.000	0.000
83	B	106	LEU	0	-0.038	-0.013	36.087	0.001	0.001	0.000	0.000	0.000	0.000
84	B	107	GLU	-1	-0.989	-0.986	32.896	0.026	0.026	0.000	0.000	0.000	0.000
85	B	108	MET	0	-0.041	-0.011	33.862	0.002	0.002	0.000	0.000	0.000	0.000
86	B	109	GLU	-1	-0.959	-0.969	37.311	0.017	0.017	0.000	0.000	0.000	0.000
87	B	110	SER	0	0.015	0.022	38.648	0.000	0.000	0.000	0.000	0.000	0.000
88	B	111	TYR	0	0.031	-0.016	40.262	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	112	ASP	-1	-0.854	-0.928	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	113	GLU	-1	-0.931	-0.971	38.713	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	114	ALA	0	0.017	0.020	37.775	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	115	ILE	0	-0.051	-0.033	38.679	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	116	ALA	0	0.039	0.026	40.590	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	117	ASN	0	0.004	-0.018	35.325	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	118	LEU	0	-0.006	0.000	35.661	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	119	GLN	0	-0.025	-0.021	37.825	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	120	ARG	1	0.970	1.003	36.378	0.031	0.031	0.000	0.000	0.000	0.000
98	B	121	ALA	0	0.015	0.006	34.401	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	122	TYR	0	-0.040	-0.019	35.772	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	123	SER	0	-0.025	-0.022	38.727	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	124	LEU	0	-0.003	0.011	33.642	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	125	ALA	0	0.012	-0.001	35.039	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	126	LYS	1	0.937	0.985	35.963	0.022	0.022	0.000	0.000	0.000	0.000
104	B	127	GLU	-1	-0.971	-0.989	37.796	-0.043	-0.043	0.000	0.000	0.000	0.000
105	B	128	GLN	0	-0.057	-0.032	31.960	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	129	ARG	1	0.899	0.957	35.299	0.041	0.041	0.000	0.000	0.000	0.000
107	B	130	LEU	0	-0.019	-0.006	31.298	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	131	ASN	0	0.020	0.004	34.657	0.005	0.005	0.000	0.000	0.000	0.000
109	B	132	PHE	0	-0.014	-0.011	30.274	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	133	GLY	0	0.063	0.035	35.295	0.003	0.003	0.000	0.000	0.000	0.000
111	B	134	ASP	-1	-0.823	-0.913	38.575	-0.009	-0.009	0.000	0.000	0.000	0.000
112	B	135	ASP	-1	-0.890	-0.932	34.147	-0.009	-0.009	0.000	0.000	0.000	0.000
113	B	136	ILE	0	-0.021	-0.021	34.943	0.002	0.002	0.000	0.000	0.000	0.000
114	B	137	PRO	0	0.003	0.000	37.892	0.002	0.002	0.000	0.000	0.000	0.000
115	B	138	SER	0	-0.001	-0.006	39.580	0.002	0.002	0.000	0.000	0.000	0.000
116	B	139	ALA	0	0.012	0.010	36.925	0.002	0.002	0.000	0.000	0.000	0.000
117	B	140	LEU	0	-0.003	-0.005	38.985	0.002	0.002	0.000	0.000	0.000	0.000
118	B	141	ARG	1	0.794	0.886	41.633	0.006	0.006	0.000	0.000	0.000	0.000
119	B	142	ILE	0	0.017	0.013	39.439	0.001	0.001	0.000	0.000	0.000	0.000
120	B	143	ALA	0	0.057	0.025	40.236	0.001	0.001	0.000	0.000	0.000	0.000
121	B	144	LYS	1	0.930	0.961	42.096	0.007	0.007	0.000	0.000	0.000	0.000
122	B	145	LYS	1	0.938	0.974	45.600	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	146	LYS	1	0.976	1.004	41.913	-0.014	-0.014	0.000	0.000	0.000	0.000
124	B	147	ARG	1	0.960	0.988	44.953	0.000	0.000	0.000	0.000	0.000	0.000
125	B	148	TRP	0	-0.034	-0.006	46.416	0.000	0.000	0.000	0.000	0.000	0.000
126	B	149	ASN	0	0.072	0.014	47.410	0.000	0.000	0.000	0.000	0.000	0.000
127	B	150	SER	0	-0.048	-0.017	46.457	0.001	0.001	0.000	0.000	0.000	0.000
128	B	151	ILE	0	-0.015	-0.019	48.537	0.000	0.000	0.000	0.000	0.000	0.000
129	B	152	GLU	-1	-0.968	-0.993	51.799	0.007	0.007	0.000	0.000	0.000	0.000
130	B	153	GLU	-1	-0.979	-0.985	48.138	0.015	0.015	0.000	0.000	0.000	0.000
131	B	154	ARG	1	0.868	0.942	46.670	-0.012	-0.012	0.000	0.000	0.000	0.000
132	B	155	ARG	1	0.929	0.991	53.734	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:24:SER)