FMO DATABASE

FMODB ID: 535MZ

Calculation Name: 3WU1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WU1

Chain ID: A

ChEMBL ID:

UniProt ID: P14921

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-987279.789271
FMO2-HF: Nuclear repulsion	939857.023588
FMO2-HF: Total energy	-47422.765683
FMO2-MP2: Total energy	-47561.037124

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:55:LEU)

Summations of interaction energy for fragment #1(A:55:LEU)

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.
-8.968	-0.952	3.928	-3.36	-8.583	-0.013

Interaction energy analysis for fragmet #1(A:55:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.042

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	A	57	ASP	-1	-0.870	-0.941	3.812	-0.168	2.482	-0.035	-1.311	-1.304	-0.005
4	A	58	HIS	0	-0.009	-0.001	4.707	-0.636	-0.515	-0.001	-0.006	-0.114	0.000
5	A	59	PRO	0	-0.014	0.000	4.363	-0.247	-0.046	-0.001	-0.015	-0.184	0.000
6	A	60	GLY	0	-0.002	0.001	4.247	-0.775	-0.539	-0.001	-0.028	-0.207	0.000
7	A	61	GLU	-1	-0.971	-0.980	5.815	0.207	0.207	0.000	0.000	0.000	0.000
8	A	62	LEU	0	-0.059	-0.038	2.665	-0.606	0.240	0.383	-0.262	-0.966	-0.001
9	A	63	VAL	0	-0.010	0.007	2.886	-2.145	-0.717	0.474	-0.757	-1.145	-0.007
10	A	64	ARG	1	0.963	0.971	2.242	-2.619	-1.581	2.350	-0.629	-2.759	0.001
11	A	65	THR	0	-0.012	-0.010	4.353	-0.119	-0.035	0.000	-0.026	-0.058	0.000
12	A	66	ASP	-1	-0.848	-0.919	7.902	0.124	0.124	0.000	0.000	0.000	0.000
13	A	67	SER	0	0.042	0.014	9.645	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	68	PRO	0	-0.011	-0.010	7.867	0.022	0.022	0.000	0.000	0.000	0.000
15	A	69	ASN	0	0.018	0.017	8.781	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	70	PHE	0	-0.012	-0.013	8.614	0.048	0.048	0.000	0.000	0.000	0.000
17	A	71	LEU	0	0.016	0.034	2.650	-1.619	-0.294	0.760	-0.324	-1.762	-0.001
18	A	72	CYS	0	-0.003	0.012	5.777	0.081	0.081	0.000	0.000	0.000	0.000
19	A	73	SER	0	-0.020	-0.006	6.484	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	74	VAL	0	0.025	0.025	6.685	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	75	LEU	0	-0.022	-0.008	9.150	0.027	0.027	0.000	0.000	0.000	0.000
22	A	76	PRO	0	-0.020	-0.009	12.837	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	77	THR	0	0.072	0.038	15.543	0.008	0.008	0.000	0.000	0.000	0.000
24	A	78	HIS	0	-0.033	-0.024	16.554	0.011	0.011	0.000	0.000	0.000	0.000
25	A	79	TRP	0	0.023	-0.009	19.649	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	80	ARG	1	0.917	0.950	21.606	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	81	CYS	0	-0.014	-0.008	24.417	0.003	0.003	0.000	0.000	0.000	0.000
28	A	82	ASN	0	0.030	0.005	25.406	0.002	0.002	0.000	0.000	0.000	0.000
29	A	83	LYS	1	0.915	0.991	23.890	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	84	THR	0	-0.025	-0.032	21.605	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	85	LEU	0	0.011	0.011	16.052	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	86	PRO	0	-0.027	-0.013	16.694	0.007	0.007	0.000	0.000	0.000	0.000
33	A	87	ILE	0	0.076	0.034	13.000	0.006	0.006	0.000	0.000	0.000	0.000
34	A	88	ALA	0	-0.057	-0.021	15.018	0.001	0.001	0.000	0.000	0.000	0.000
35	A	89	PHE	0	0.057	0.020	11.021	0.039	0.039	0.000	0.000	0.000	0.000
36	A	90	LYS	1	0.933	0.960	9.930	-0.351	-0.351	0.000	0.000	0.000	0.000
37	A	91	VAL	0	0.011	0.014	9.910	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	92	VAL	0	0.001	-0.014	6.390	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	93	ALA	0	0.008	-0.005	8.464	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	94	LEU	0	-0.037	-0.016	4.733	0.006	0.093	-0.001	-0.002	-0.084	0.000
41	A	95	GLY	0	0.040	0.019	8.730	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	96	ASP	-1	-0.908	-0.940	12.400	0.259	0.259	0.000	0.000	0.000	0.000
43	A	97	VAL	0	-0.049	-0.028	14.170	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	98	PRO	0	-0.002	0.006	16.294	0.019	0.019	0.000	0.000	0.000	0.000
45	A	99	ASP	-1	-0.777	-0.901	18.293	0.254	0.254	0.000	0.000	0.000	0.000
46	A	100	GLY	0	-0.060	-0.027	19.792	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	101	THR	0	-0.071	-0.039	18.649	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	102	LEU	0	0.013	0.017	19.588	0.015	0.015	0.000	0.000	0.000	0.000
49	A	103	VAL	0	0.023	0.007	14.972	0.002	0.002	0.000	0.000	0.000	0.000
50	A	104	THR	0	0.009	0.010	18.420	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	105	VAL	0	-0.057	-0.024	15.471	0.004	0.004	0.000	0.000	0.000	0.000
52	A	106	MET	0	0.017	0.010	18.047	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	107	ALA	0	0.021	0.012	18.689	0.002	0.002	0.000	0.000	0.000	0.000
54	A	108	GLY	0	0.043	0.011	20.172	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	109	ASN	0	-0.043	-0.051	20.954	0.002	0.002	0.000	0.000	0.000	0.000
56	A	110	ASP	-1	-0.907	-0.948	23.195	0.016	0.016	0.000	0.000	0.000	0.000
57	A	111	GLU	-1	-0.858	-0.906	26.077	0.007	0.007	0.000	0.000	0.000	0.000
58	A	112	ASN	0	-0.064	-0.030	25.722	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	113	TYR	0	0.051	0.035	25.267	0.002	0.002	0.000	0.000	0.000	0.000
60	A	114	SER	0	-0.006	-0.015	24.762	0.004	0.004	0.000	0.000	0.000	0.000
61	A	115	ALA	0	-0.027	-0.003	23.398	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	1116	GLU	-1	-0.896	-0.940	24.819	0.041	0.041	0.000	0.000	0.000	0.000
63	A	117	LEU	0	-0.008	-0.008	20.426	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	118	ARG	1	0.938	0.950	23.471	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	119	ASN	0	-0.053	-0.035	22.851	0.000	0.000	0.000	0.000	0.000	0.000
66	A	120	ALA	0	0.023	0.012	20.520	0.009	0.009	0.000	0.000	0.000	0.000
67	A	121	THR	0	0.017	-0.005	20.666	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	122	ALA	0	-0.031	-0.004	17.598	0.000	0.000	0.000	0.000	0.000	0.000
69	A	123	ALA	0	0.029	0.010	19.666	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	124	MET	0	-0.029	-0.010	13.661	0.034	0.034	0.000	0.000	0.000	0.000
71	A	125	LYS	1	0.943	0.981	16.337	-0.249	-0.249	0.000	0.000	0.000	0.000
72	A	126	ASN	0	-0.003	-0.014	13.619	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	127	GLN	0	0.016	0.008	10.758	0.027	0.027	0.000	0.000	0.000	0.000
74	A	128	VAL	0	0.003	0.006	10.040	0.070	0.070	0.000	0.000	0.000	0.000
75	A	129	ALA	0	0.036	0.031	12.518	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	130	ARG	1	0.910	0.943	13.843	-0.188	-0.188	0.000	0.000	0.000	0.000
77	A	131	PHE	0	0.009	-0.004	14.672	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	132	ASN	0	-0.020	-0.010	17.336	0.003	0.003	0.000	0.000	0.000	0.000
79	A	133	ASP	-1	-0.804	-0.868	20.278	0.061	0.061	0.000	0.000	0.000	0.000
80	A	134	LEU	0	0.069	0.071	16.664	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	135	ARG	1	0.759	0.846	20.334	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	136	PHE	0	0.058	0.022	16.804	0.000	0.000	0.000	0.000	0.000	0.000
83	A	137	VAL	0	0.002	0.006	22.890	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	138	GLY	0	0.019	0.017	26.190	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	139	ARG	1	0.931	0.948	25.285	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	140	SER	0	0.059	0.024	22.906	0.001	0.001	0.000	0.000	0.000	0.000
87	A	141	GLY	0	0.072	0.052	24.914	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	142	ARG	1	0.947	0.952	26.213	0.005	0.005	0.000	0.000	0.000	0.000
89	A	143	GLY	0	-0.039	-0.023	25.291	0.000	0.000	0.000	0.000	0.000	0.000
90	A	144	LYS	1	0.858	0.939	23.236	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	145	SER	0	-0.027	-0.014	18.163	0.002	0.002	0.000	0.000	0.000	0.000
92	A	146	PHE	0	-0.022	0.001	19.018	0.001	0.001	0.000	0.000	0.000	0.000
93	A	147	THR	0	0.001	-0.005	15.985	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	148	LEU	0	-0.031	-0.017	13.710	0.001	0.001	0.000	0.000	0.000	0.000
95	A	149	THR	0	0.040	0.016	14.982	0.002	0.002	0.000	0.000	0.000	0.000
96	A	150	ILE	0	-0.025	-0.017	11.307	0.000	0.000	0.000	0.000	0.000	0.000
97	A	151	THR	0	0.021	0.016	15.371	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	152	VAL	0	-0.002	-0.008	14.203	0.006	0.006	0.000	0.000	0.000	0.000
99	A	153	PHE	0	-0.009	-0.016	17.535	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	154	THR	0	0.011	0.013	18.456	0.005	0.005	0.000	0.000	0.000	0.000
101	A	155	ASN	0	-0.068	-0.019	21.438	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	156	PRO	0	0.073	0.021	22.273	0.000	0.000	0.000	0.000	0.000	0.000
103	A	157	PRO	0	0.013	0.005	20.979	0.008	0.008	0.000	0.000	0.000	0.000
104	A	158	GLN	0	-0.016	-0.007	15.755	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	159	VAL	0	-0.009	-0.016	16.342	0.006	0.006	0.000	0.000	0.000	0.000
106	A	160	ALA	0	-0.007	0.023	11.008	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	161	THR	0	-0.024	-0.030	12.690	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	162	TYR	0	0.027	0.007	10.491	0.009	0.009	0.000	0.000	0.000	0.000
109	A	163	HIS	0	-0.028	-0.038	11.810	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	164	ARG	1	0.914	0.961	13.458	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	165	ALA	0	0.013	0.030	13.318	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	166	ILE	0	0.015	0.006	14.203	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	167	LYS	1	0.899	0.977	17.179	0.020	0.020	0.000	0.000	0.000	0.000
114	A	168	ILE	0	0.008	0.014	20.248	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	169	THR	0	-0.017	-0.031	23.241	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	170	VAL	0	0.049	0.006	26.789	0.002	0.002	0.000	0.000	0.000	0.000
117	A	171	ASP	-1	-0.842	-0.891	29.330	0.004	0.004	0.000	0.000	0.000	0.000
118	A	172	GLY	0	-0.009	0.003	25.034	0.001	0.001	0.000	0.000	0.000	0.000
119	A	173	PRO	0	-0.087	-0.051	21.945	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	174	ARG	1	0.845	0.905	24.910	0.005	0.005	0.000	0.000	0.000	0.000
121	A	175	GLU	-1	-0.851	-0.915	28.388	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	176	PRO	0	-0.020	-0.003	30.164	0.002	0.002	0.000	0.000	0.000	0.000
123	A	177	ARG	1	0.964	0.984	32.590	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:LEU)