FMO DATABASE

FMODB ID: N1LNQ

Calculation Name: 3CWX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CWX

Chain ID: A

ChEMBL ID:

UniProt ID: P94837

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1198164.030931
FMO2-HF: Nuclear repulsion	1144333.444711
FMO2-HF: Total energy	-53830.58622
FMO2-MP2: Total energy	-53986.455487

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:47:GLU)

Summations of interaction energy for fragment #1(A:47:GLU)

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.
26.398	29.977	0.501	-1.468	-2.612	-0.006

Interaction energy analysis for fragmet #1(A:47:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.962 / q_NPA : -0.991

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

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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	49	ASN	0	-0.016	-0.037	3.791	-6.369	-4.795	-0.016	-0.661	-0.897	0.003
4	A	50	PRO	0	-0.049	-0.003	6.206	-1.937	-1.937	0.000	0.000	0.000	0.000
5	A	51	ASP	-1	-0.713	-0.849	8.938	16.132	16.132	0.000	0.000	0.000	0.000
6	A	52	ILE	0	-0.061	-0.026	11.525	-1.039	-1.039	0.000	0.000	0.000	0.000
7	A	53	ILE	0	0.035	0.010	13.019	0.289	0.289	0.000	0.000	0.000	0.000
8	A	54	LYS	1	0.791	0.866	15.471	-16.255	-16.255	0.000	0.000	0.000	0.000
9	A	55	ASP	-1	-0.946	-0.961	17.980	13.157	13.157	0.000	0.000	0.000	0.000
10	A	56	GLU	-1	-0.800	-0.869	13.133	17.853	17.853	0.000	0.000	0.000	0.000
11	A	57	VAL	0	-0.039	-0.022	17.261	-0.470	-0.470	0.000	0.000	0.000	0.000
12	A	58	PHE	0	0.055	0.024	11.458	0.362	0.362	0.000	0.000	0.000	0.000
13	A	59	ASP	-1	-0.836	-0.903	16.549	12.531	12.531	0.000	0.000	0.000	0.000
14	A	60	PHE	0	-0.041	-0.025	11.029	-0.657	-0.657	0.000	0.000	0.000	0.000
15	A	61	VAL	0	0.036	0.010	16.265	-0.225	-0.225	0.000	0.000	0.000	0.000
16	A	62	ILE	0	-0.025	-0.009	14.447	-0.391	-0.391	0.000	0.000	0.000	0.000
17	A	63	VAL	0	0.070	0.036	14.218	-0.145	-0.145	0.000	0.000	0.000	0.000
18	A	64	ASN	0	-0.050	-0.030	17.140	-0.219	-0.219	0.000	0.000	0.000	0.000
19	A	65	ARG	1	0.847	0.908	20.348	-10.987	-10.987	0.000	0.000	0.000	0.000
20	A	66	VAL	0	-0.037	-0.018	19.479	-0.381	-0.381	0.000	0.000	0.000	0.000
21	A	67	LEU	0	0.052	0.031	14.293	-0.271	-0.271	0.000	0.000	0.000	0.000
22	A	68	LYS	1	0.908	0.948	18.061	-13.414	-13.414	0.000	0.000	0.000	0.000
23	A	69	LYS	1	0.863	0.954	20.723	-10.278	-10.278	0.000	0.000	0.000	0.000
24	A	70	ILE	0	0.029	0.017	20.396	-0.484	-0.484	0.000	0.000	0.000	0.000
25	A	71	LYS	1	0.822	0.911	23.043	-9.515	-9.515	0.000	0.000	0.000	0.000
26	A	72	ASP	-1	-0.860	-0.931	22.979	12.044	12.044	0.000	0.000	0.000	0.000
27	A	73	LEU	0	0.003	-0.013	17.055	0.076	0.076	0.000	0.000	0.000	0.000
28	A	74	LYS	1	0.865	0.917	15.952	-15.653	-15.653	0.000	0.000	0.000	0.000
29	A	75	HIS	0	0.066	0.063	19.942	0.297	0.297	0.000	0.000	0.000	0.000
30	A	76	TYR	0	-0.063	-0.052	19.781	-0.110	-0.110	0.000	0.000	0.000	0.000
31	A	77	ASP	-1	-0.920	-0.958	16.746	15.172	15.172	0.000	0.000	0.000	0.000
32	A	78	PRO	0	-0.088	-0.036	14.342	0.709	0.709	0.000	0.000	0.000	0.000
33	A	79	MET	0	0.004	0.012	6.960	1.055	1.055	0.000	0.000	0.000	0.000
34	A	80	ILE	0	-0.017	-0.030	8.949	-0.991	-0.991	0.000	0.000	0.000	0.000
35	A	81	GLU	-1	-0.798	-0.876	3.569	36.467	37.029	0.009	-0.116	-0.454	0.000
36	A	82	LYS	1	0.742	0.846	4.143	-24.162	-23.980	-0.001	-0.022	-0.159	0.000
37	A	83	ILE	0	-0.021	0.006	2.596	1.597	2.656	0.510	-0.650	-0.920	-0.009
38	A	84	PHE	0	0.049	0.000	3.947	-3.390	-3.188	-0.001	-0.019	-0.182	0.000
39	A	85	ASP	-1	-0.875	-0.914	5.704	28.663	28.663	0.000	0.000	0.000	0.000
40	A	86	GLU	-1	-0.825	-0.930	8.008	21.387	21.387	0.000	0.000	0.000	0.000
41	A	87	LYS	1	0.968	0.973	10.550	-18.446	-18.446	0.000	0.000	0.000	0.000
42	A	88	GLY	0	-0.013	0.003	13.296	-1.220	-1.220	0.000	0.000	0.000	0.000
43	A	89	LYS	1	0.746	0.862	11.194	-22.965	-22.965	0.000	0.000	0.000	0.000
44	A	90	GLU	-1	-0.897	-0.931	7.520	23.317	23.317	0.000	0.000	0.000	0.000
45	A	91	MET	0	-0.034	0.010	8.449	-1.523	-1.523	0.000	0.000	0.000	0.000
46	A	92	GLY	0	0.002	-0.029	8.368	-1.254	-1.254	0.000	0.000	0.000	0.000
47	A	93	LEU	0	-0.003	0.004	7.397	0.952	0.952	0.000	0.000	0.000	0.000
48	A	94	ASN	0	-0.040	-0.031	5.706	-3.415	-3.415	0.000	0.000	0.000	0.000
49	A	95	VAL	0	-0.010	-0.002	8.143	0.631	0.631	0.000	0.000	0.000	0.000
50	A	96	GLU	-1	-0.822	-0.915	10.986	18.952	18.952	0.000	0.000	0.000	0.000
51	A	97	ILE	0	-0.031	-0.003	12.743	0.021	0.021	0.000	0.000	0.000	0.000
52	A	98	GLN	0	0.055	0.028	15.130	-1.045	-1.045	0.000	0.000	0.000	0.000
53	A	99	ILE	0	-0.047	-0.051	18.544	-0.417	-0.417	0.000	0.000	0.000	0.000
54	A	100	ASN	0	-0.095	-0.047	22.012	-0.538	-0.538	0.000	0.000	0.000	0.000
55	A	101	PRO	0	0.054	0.041	20.954	0.176	0.176	0.000	0.000	0.000	0.000
56	A	102	GLU	-1	-0.870	-0.931	21.973	11.271	11.271	0.000	0.000	0.000	0.000
57	A	103	VAL	0	-0.073	-0.037	23.912	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	104	LYS	1	0.880	0.918	14.414	-17.881	-17.881	0.000	0.000	0.000	0.000
59	A	105	ASP	-1	-0.813	-0.899	16.089	17.519	17.519	0.000	0.000	0.000	0.000
60	A	106	PHE	0	-0.032	0.004	18.626	-0.325	-0.325	0.000	0.000	0.000	0.000
61	A	107	PHE	0	0.016	-0.014	21.392	-0.360	-0.360	0.000	0.000	0.000	0.000
62	A	108	THR	0	0.016	0.038	16.402	0.351	0.351	0.000	0.000	0.000	0.000
63	A	109	PHE	0	0.035	0.008	16.793	-0.487	-0.487	0.000	0.000	0.000	0.000
64	A	110	LYS	1	0.874	0.918	11.974	-17.619	-17.619	0.000	0.000	0.000	0.000
65	A	111	SER	0	-0.025	-0.007	13.127	-1.296	-1.296	0.000	0.000	0.000	0.000
66	A	112	ILE	0	0.035	0.038	9.533	0.873	0.873	0.000	0.000	0.000	0.000
67	A	113	SER	0	-0.044	-0.033	10.429	-1.797	-1.797	0.000	0.000	0.000	0.000
68	A	114	THR	0	-0.022	-0.023	10.204	1.053	1.053	0.000	0.000	0.000	0.000
69	A	115	THR	0	0.067	0.034	12.199	-0.608	-0.608	0.000	0.000	0.000	0.000
70	A	116	ASN	0	-0.006	-0.005	14.439	-0.691	-0.691	0.000	0.000	0.000	0.000
71	A	117	LYS	1	0.932	0.978	15.825	-14.587	-14.587	0.000	0.000	0.000	0.000
72	A	118	GLN	0	0.053	0.012	15.012	0.116	0.116	0.000	0.000	0.000	0.000
73	A	119	ARG	1	0.791	0.855	15.089	-15.568	-15.568	0.000	0.000	0.000	0.000
74	A	120	CYS	0	-0.036	0.005	15.375	0.768	0.768	0.000	0.000	0.000	0.000
75	A	121	PHE	0	0.022	0.007	14.983	-0.441	-0.441	0.000	0.000	0.000	0.000
76	A	122	LEU	0	0.015	0.022	18.155	0.252	0.252	0.000	0.000	0.000	0.000
77	A	123	SER	0	-0.031	-0.031	18.049	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	124	LEU	0	-0.010	0.000	20.094	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	125	ARG	1	0.940	0.959	22.986	-10.745	-10.745	0.000	0.000	0.000	0.000
80	A	126	GLY	0	0.036	0.029	19.818	-0.091	-0.091	0.000	0.000	0.000	0.000
81	A	127	GLU	-1	-0.872	-0.907	20.429	11.472	11.472	0.000	0.000	0.000	0.000
82	A	128	THR	0	-0.007	-0.007	16.853	0.056	0.056	0.000	0.000	0.000	0.000
83	A	129	ARG	1	0.792	0.897	20.077	-10.849	-10.849	0.000	0.000	0.000	0.000
84	A	130	GLU	-1	-0.794	-0.854	19.490	14.018	14.018	0.000	0.000	0.000	0.000
85	A	131	ILE	0	-0.021	-0.025	21.090	-0.590	-0.590	0.000	0.000	0.000	0.000
86	A	132	LEU	0	0.008	0.007	21.737	0.378	0.378	0.000	0.000	0.000	0.000
87	A	134	ASP	-1	-0.802	-0.919	22.030	9.746	9.746	0.000	0.000	0.000	0.000
88	A	135	ASN	0	0.036	0.004	24.903	0.278	0.278	0.000	0.000	0.000	0.000
89	A	136	LYS	1	0.944	0.974	26.988	-9.014	-9.014	0.000	0.000	0.000	0.000
90	A	137	LEU	0	0.033	0.034	21.506	-0.108	-0.108	0.000	0.000	0.000	0.000
91	A	138	TYR	0	0.012	-0.013	19.854	-0.072	-0.072	0.000	0.000	0.000	0.000
92	A	139	ASN	0	0.017	-0.005	24.100	0.131	0.131	0.000	0.000	0.000	0.000
93	A	140	MET	0	0.001	0.019	27.181	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	141	LEU	0	0.031	0.011	20.519	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	142	LEU	0	-0.055	-0.009	23.839	0.063	0.063	0.000	0.000	0.000	0.000
96	A	143	ALA	0	-0.067	-0.033	25.820	-0.135	-0.135	0.000	0.000	0.000	0.000
97	A	144	VAL	0	0.023	0.015	24.992	-0.124	-0.124	0.000	0.000	0.000	0.000
98	A	145	PHE	0	0.067	0.043	20.196	-0.138	-0.138	0.000	0.000	0.000	0.000
99	A	146	ASN	0	-0.071	-0.032	25.134	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	147	SER	0	-0.032	-0.028	27.686	-0.385	-0.385	0.000	0.000	0.000	0.000
101	A	148	TYR	0	-0.006	0.007	27.756	-0.338	-0.338	0.000	0.000	0.000	0.000
102	A	149	ASP	-1	-0.804	-0.898	29.691	8.393	8.393	0.000	0.000	0.000	0.000
103	A	150	PRO	0	0.013	0.003	31.699	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	151	ASN	0	-0.111	-0.066	34.132	-0.278	-0.278	0.000	0.000	0.000	0.000
105	A	152	ASP	-1	-0.863	-0.934	36.051	7.531	7.531	0.000	0.000	0.000	0.000
106	A	153	LEU	0	0.060	0.034	32.123	0.130	0.130	0.000	0.000	0.000	0.000
107	A	154	LEU	0	-0.008	0.010	33.963	0.172	0.172	0.000	0.000	0.000	0.000
108	A	155	LYS	1	0.894	0.930	34.679	-7.691	-7.691	0.000	0.000	0.000	0.000
109	A	156	HIS	0	-0.008	0.001	26.787	0.295	0.295	0.000	0.000	0.000	0.000
110	A	157	ILE	0	0.043	0.008	31.059	0.153	0.153	0.000	0.000	0.000	0.000
111	A	158	SER	0	-0.033	-0.010	32.164	0.006	0.006	0.000	0.000	0.000	0.000
112	A	159	THR	0	-0.045	-0.027	30.555	0.136	0.136	0.000	0.000	0.000	0.000
113	A	160	VAL	0	0.033	0.016	26.801	0.225	0.225	0.000	0.000	0.000	0.000
114	A	161	GLU	-1	-0.830	-0.914	28.708	9.477	9.477	0.000	0.000	0.000	0.000
115	A	162	SER	0	-0.087	-0.048	31.037	-0.117	-0.117	0.000	0.000	0.000	0.000
116	A	163	LEU	0	0.026	0.018	23.577	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	164	LYS	1	0.882	0.937	27.480	-9.605	-9.605	0.000	0.000	0.000	0.000
118	A	165	LYS	1	0.965	0.989	28.565	-8.043	-8.043	0.000	0.000	0.000	0.000
119	A	166	ILE	0	-0.011	-0.016	26.772	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	167	PHE	0	0.020	0.000	22.962	0.002	0.002	0.000	0.000	0.000	0.000
121	A	168	TYR	0	-0.022	-0.032	26.970	0.175	0.175	0.000	0.000	0.000	0.000
122	A	169	THR	0	-0.067	-0.025	29.984	-0.303	-0.303	0.000	0.000	0.000	0.000
123	A	170	ILE	0	-0.070	-0.006	24.597	-0.143	-0.143	0.000	0.000	0.000	0.000
124	A	171	THR	0	-0.038	-0.036	28.870	0.073	0.073	0.000	0.000	0.000	0.000
125	A	172	CYS	0	-0.052	-0.029	25.827	0.165	0.165	0.000	0.000	0.000	0.000
126	A	173	GLU	-1	-0.889	-0.917	28.600	8.452	8.452	0.000	0.000	0.000	0.000
127	A	174	ALA	0	-0.023	-0.014	30.868	0.171	0.171	0.000	0.000	0.000	0.000
128	A	175	VAL	0	-0.006	-0.006	32.801	-0.210	-0.210	0.000	0.000	0.000	0.000
129	A	176	TYR	0	0.014	0.014	34.034	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:GLU)