FMO DATABASE

FMODB ID: 3Q88L

Calculation Name: 1WWP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WWP

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKK7

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1030348.906625
FMO2-HF: Nuclear repulsion	982720.843488
FMO2-HF: Total energy	-47628.063137
FMO2-MP2: Total energy	-47768.491155

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:1:MET)

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

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.
-4.345	1.997	5.22	-3.509	-8.047	-0.016

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.002

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	3	GLU	-1	-0.809	-0.915	3.845	-2.777	-1.114	-0.013	-0.620	-1.031	0.000
4	A	4	LYS	1	0.937	0.976	4.033	1.939	2.315	0.001	-0.062	-0.314	0.000
5	A	5	ALA	0	-0.002	0.001	2.474	-0.063	0.804	0.715	-0.469	-1.111	0.000
6	A	6	LEU	0	0.076	0.053	4.461	0.615	0.816	0.000	-0.030	-0.170	0.000
7	A	7	ALA	0	-0.026	-0.014	7.471	0.358	0.358	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.056	-0.031	6.893	0.159	0.159	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.026	0.001	8.310	0.229	0.229	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.854	0.890	9.869	0.880	0.880	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.895	-0.917	11.362	-0.910	-0.910	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.009	-0.006	12.779	0.070	0.070	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.027	-0.024	13.298	0.068	0.068	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.051	-0.033	15.296	0.043	0.043	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.015	0.013	18.049	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.948	-0.975	20.634	-0.179	-0.179	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.890	-0.956	24.022	-0.173	-0.173	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.065	0.006	19.673	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.010	-0.041	21.853	0.023	0.023	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.015	-0.019	20.866	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.039	0.028	18.104	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.801	-0.865	17.025	-0.360	-0.360	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.823	0.898	15.987	0.171	0.171	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.863	-0.941	15.657	-0.306	-0.306	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.036	-0.009	12.985	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.006	-0.007	11.468	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.003	-0.006	11.197	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.025	-0.010	8.250	0.059	0.059	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.817	0.873	7.007	0.854	0.854	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.019	0.002	6.387	-0.373	-0.373	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.777	-0.850	7.602	-0.285	-0.285	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.004	-0.018	2.375	-0.698	0.091	1.258	-0.403	-1.644	-0.001
33	A	33	THR	0	-0.030	-0.031	2.708	-2.546	-1.044	0.605	-0.992	-1.114	-0.013
34	A	34	PHE	0	0.032	0.014	4.650	0.753	0.783	-0.001	-0.005	-0.024	0.000
35	A	35	GLU	-1	-0.831	-0.912	4.660	0.784	0.893	-0.001	-0.007	-0.100	0.000
36	A	36	ALA	0	-0.008	-0.008	2.475	-0.408	0.149	2.651	-0.892	-2.316	-0.002
37	A	37	PHE	0	0.039	0.019	4.054	0.364	0.612	0.005	-0.029	-0.223	0.000
38	A	38	TRP	0	-0.018	-0.013	7.009	0.200	0.200	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.842	0.919	5.668	-1.623	-1.623	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.025	0.018	5.601	-0.152	-0.152	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.003	-0.004	7.244	-0.474	-0.474	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.044	-0.026	10.414	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.003	0.004	9.077	-0.166	-0.166	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.019	0.011	10.686	-0.209	-0.209	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.003	-0.016	12.253	-0.143	-0.143	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.811	0.886	14.422	-0.726	-0.726	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.971	-0.992	11.334	0.829	0.829	0.000	0.000	0.000	0.000
48	A	48	LYN	0	-0.053	0.004	12.868	-0.109	-0.109	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.873	-0.942	17.061	0.279	0.279	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.010	0.014	18.980	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.075	-0.037	18.986	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.777	-0.862	17.762	0.633	0.633	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.031	-0.003	17.045	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.024	0.006	15.836	0.093	0.093	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.002	-0.005	15.392	0.066	0.066	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.095	0.044	12.591	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.817	0.881	14.869	-0.145	-0.145	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.049	-0.010	18.020	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.027	0.011	12.526	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.030	0.010	14.792	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.877	0.951	17.170	-0.248	-0.248	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.075	0.038	18.127	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.035	0.013	15.929	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.809	0.893	18.031	-0.209	-0.209	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.915	-0.941	21.215	0.205	0.205	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.017	0.020	18.985	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.015	-0.006	21.694	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.021	-0.006	14.443	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.049	-0.011	15.699	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.939	0.956	19.529	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.790	-0.894	22.268	0.103	0.103	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.911	-0.952	23.853	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.739	-0.836	19.103	0.053	0.053	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.015	0.012	19.202	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.813	0.878	20.138	-0.077	-0.077	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.027	0.028	17.389	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.037	0.009	15.812	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.060	-0.045	16.242	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.037	0.021	18.466	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.024	0.006	11.836	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.030	-0.026	14.234	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.800	-0.868	15.391	0.083	0.083	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.723	-0.829	15.884	-0.113	-0.113	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.717	0.853	8.890	0.044	0.044	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.080	-0.043	13.641	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.005	-0.009	16.542	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.021	-0.034	12.306	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.007	0.027	15.485	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.002	0.009	16.652	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.072	-0.060	16.986	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.037	0.030	19.676	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.049	-0.024	21.901	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.705	-0.821	23.251	-0.168	-0.168	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.006	-0.009	23.794	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.003	0.005	19.961	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.054	0.033	19.203	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.831	0.882	19.551	0.143	0.143	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.087	-0.027	22.047	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.023	0.008	15.207	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.027	0.010	16.610	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.905	0.932	18.127	0.123	0.123	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.860	0.931	17.852	0.118	0.118	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.007	0.015	12.648	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.016	0.015	14.724	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.789	-0.886	16.980	-0.201	-0.201	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.052	-0.057	12.996	0.043	0.043	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.011	0.002	12.076	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.876	0.904	13.014	0.242	0.242	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.023	0.013	13.861	0.035	0.035	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.011	-0.016	9.444	0.042	0.042	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.831	-0.895	11.279	-0.498	-0.498	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.043	-0.036	12.366	0.061	0.061	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.015	0.002	12.257	0.041	0.041	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.003	-0.006	6.550	0.119	0.119	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.038	-0.018	9.969	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.754	0.828	12.484	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.033	-0.004	8.745	0.020	0.020	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.929	0.966	10.259	0.260	0.260	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.932	0.966	11.784	-0.298	-0.298	0.000	0.000	0.000	0.000

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