FMO DATABASE

FMODB ID: 6676Z

Calculation Name: 1W94-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W94

Chain ID: A

ChEMBL ID:

UniProt ID: O26776

Base Structure: X-ray

Registration Date: 2023-03-13

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1560554.44925
FMO2-HF: Nuclear repulsion	1497676.674232
FMO2-HF: Total energy	-62877.775018
FMO2-MP2: Total energy	-63057.253094

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-45.923	-38.688	14.171	-8.896	-12.51	-0.009

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / 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	A	2	LEU	0	-0.018	0.005	3.872	-1.227	1.020	-0.022	-1.293	-0.932	0.003
4	A	3	LEU	0	-0.006	0.000	7.385	-0.668	-0.668	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.004	-0.029	9.633	-0.379	-0.379	0.000	0.000	0.000	0.000
6	A	5	THR	0	0.015	0.017	13.395	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.060	0.028	16.256	0.034	0.034	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.932	0.957	19.218	-0.572	-0.572	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.881	0.943	22.337	-0.483	-0.483	0.000	0.000	0.000	0.000
10	A	9	PRO	0	0.007	0.039	20.062	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.022	-0.016	22.205	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	11	GLN	0	0.089	0.021	22.068	0.083	0.083	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.973	1.008	20.897	-0.134	-0.134	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.006	-0.037	17.804	0.008	0.008	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.897	0.961	17.191	-0.639	-0.639	0.000	0.000	0.000	0.000
16	A	15	SER	0	0.019	0.005	17.202	0.096	0.096	0.000	0.000	0.000	0.000
17	A	16	PHE	0	-0.004	-0.001	12.475	0.057	0.057	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.025	-0.007	12.925	0.030	0.030	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.015	-0.010	12.253	0.172	0.172	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.831	0.917	12.857	-0.103	-0.103	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.035	0.026	8.349	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.035	-0.018	8.322	0.011	0.011	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.929	0.955	7.989	-0.565	-0.565	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.007	0.014	8.641	0.023	0.023	0.000	0.000	0.000	0.000
25	A	24	MET	0	0.000	0.014	3.235	-0.703	-0.285	0.034	-0.073	-0.380	0.000
26	A	25	GLY	0	-0.005	0.008	5.156	0.096	0.174	-0.001	-0.003	-0.074	0.000
27	A	26	TRP	0	-0.060	-0.027	1.999	-7.106	-8.811	10.856	-3.687	-5.463	0.032
28	A	27	ARG	1	0.875	0.915	4.820	-5.455	-5.353	-0.001	-0.004	-0.097	0.000
29	A	28	TYR	0	0.002	-0.001	7.448	-0.304	-0.304	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.021	0.015	10.704	-0.270	-0.270	0.000	0.000	0.000	0.000
31	A	30	ASN	0	0.018	0.004	13.731	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.861	0.945	17.174	-1.060	-1.060	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.029	0.001	18.334	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.910	0.932	21.805	-0.552	-0.552	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.048	0.057	16.376	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.029	-0.046	20.668	0.006	0.006	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.037	-0.003	15.267	0.071	0.071	0.000	0.000	0.000	0.000
38	A	37	ARG	1	1.040	1.022	16.494	-0.480	-0.480	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.803	-0.878	17.268	0.843	0.843	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.047	-0.030	12.933	0.077	0.077	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.002	0.008	11.880	0.219	0.219	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.020	-0.005	12.711	0.096	0.096	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.850	-0.909	12.935	1.956	1.956	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.046	-0.023	8.755	0.193	0.193	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.887	0.954	8.599	-0.941	-0.941	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.087	0.042	6.640	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.009	0.005	4.511	-0.375	-0.208	-0.001	-0.016	-0.149	0.000
48	A	47	VAL	0	-0.011	-0.003	6.665	0.952	0.952	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.052	0.041	7.715	-0.534	-0.534	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.067	-0.038	9.540	0.075	0.075	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.021	0.015	12.041	-0.224	-0.224	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.021	-0.034	14.175	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.776	-0.867	17.746	0.430	0.430	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.938	0.969	20.678	-0.182	-0.182	0.000	0.000	0.000	0.000
55	A	54	HIS	0	0.034	0.009	23.891	0.004	0.004	0.000	0.000	0.000	0.000
56	A	55	GLY	0	0.031	0.024	24.500	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.007	0.018	21.978	0.020	0.020	0.000	0.000	0.000	0.000
58	A	57	PRO	0	-0.014	0.004	16.479	0.011	0.011	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.017	-0.012	18.162	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.908	0.959	15.717	-0.366	-0.366	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.040	-0.002	9.325	0.174	0.174	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.015	-0.004	12.510	-0.214	-0.214	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.007	-0.007	5.880	0.269	0.269	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.020	-0.016	10.358	-0.322	-0.322	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.789	-0.911	9.129	1.122	1.122	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.886	-0.943	9.181	0.892	0.892	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.863	0.930	10.635	-0.426	-0.426	0.000	0.000	0.000	0.000
68	A	67	GLY	0	-0.060	-0.038	13.127	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.001	0.018	14.278	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.900	-0.963	13.461	0.503	0.503	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.870	0.925	6.515	-0.352	-0.352	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.083	0.021	13.012	-0.219	-0.219	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.056	-0.017	12.818	0.220	0.220	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.049	0.026	9.765	-0.128	-0.128	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.075	-0.035	13.901	0.171	0.171	0.000	0.000	0.000	0.000
76	A	75	PHE	0	-0.001	-0.013	14.568	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	76	ASN	0	0.037	0.033	17.243	0.114	0.114	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.035	-0.003	16.429	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	78	SER	0	0.002	-0.002	17.500	0.007	0.007	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.042	-0.026	17.265	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.855	-0.908	19.305	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	81	MET	0	0.034	-0.004	20.961	0.047	0.047	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.956	0.984	22.302	0.113	0.113	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.851	0.926	17.923	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	84	PRO	0	0.053	0.017	15.014	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.910	-0.945	17.250	0.060	0.060	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.001	0.005	11.550	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.037	-0.026	14.960	0.154	0.154	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.826	-0.885	10.259	-1.001	-1.001	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.825	0.887	5.400	0.733	0.733	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.030	0.025	8.029	-0.572	-0.572	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.033	-0.034	3.207	-1.048	-0.166	0.135	-0.253	-0.765	0.001
93	A	92	ARG	1	0.856	0.932	4.860	0.811	0.871	-0.001	-0.002	-0.057	0.000
94	A	93	VAL	0	-0.030	-0.030	7.727	0.367	0.367	0.000	0.000	0.000	0.000
95	A	94	SER	0	0.042	0.022	10.134	0.003	0.003	0.000	0.000	0.000	0.000
96	A	95	SER	0	0.031	0.004	13.484	0.105	0.105	0.000	0.000	0.000	0.000
97	A	96	CYS	0	-0.061	-0.018	8.048	-0.395	-0.395	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.047	0.042	14.220	0.078	0.078	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.050	0.024	17.424	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.005	0.011	18.734	0.071	0.071	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.042	-0.047	14.888	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.775	-0.896	13.088	-1.179	-1.179	0.000	0.000	0.000	0.000
103	A	102	GLY	0	-0.013	-0.003	11.607	-0.274	-0.274	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.007	-0.008	10.509	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.003	0.000	6.685	-1.149	-1.149	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.065	-0.019	7.160	0.057	0.057	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.016	-0.013	4.459	1.558	1.779	-0.001	-0.037	-0.183	0.000
108	A	108	GLY	0	-0.002	0.011	2.444	-6.759	-4.869	1.893	-1.597	-2.186	-0.015
109	A	109	LEU	0	-0.066	-0.032	2.336	-13.694	-10.967	1.281	-1.928	-2.080	-0.030
110	A	110	GLU	-1	-0.930	-0.966	4.773	-4.813	-4.665	-0.001	-0.003	-0.144	0.000
111	A	111	VAL	0	-0.010	-0.025	6.976	0.354	0.354	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.748	-0.838	10.577	-1.777	-1.777	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.947	-0.976	12.382	-1.125	-1.125	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.108	-0.065	15.017	0.215	0.215	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.045	-0.035	15.253	0.182	0.182	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.041	0.020	14.553	-0.167	-0.167	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.876	0.937	15.447	0.698	0.698	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.781	-0.899	11.906	-0.945	-0.945	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.000	0.011	10.284	-0.432	-0.432	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.034	-0.030	7.213	0.931	0.931	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.004	0.006	11.646	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.014	-0.002	11.300	0.080	0.080	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.839	0.911	15.468	0.625	0.625	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.077	0.030	19.081	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.930	-0.980	21.725	-0.327	-0.327	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.925	-0.954	23.702	-0.215	-0.215	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.979	-0.971	25.111	-0.125	-0.125	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.095	-0.052	20.339	0.039	0.039	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.012	0.008	19.439	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.020	-0.003	16.444	-0.095	-0.095	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.022	-0.003	17.217	0.072	0.072	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.012	0.006	9.168	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.837	-0.933	14.100	-0.333	-0.333	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.005	0.013	10.911	-0.123	-0.123	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.027	-0.001	13.828	0.230	0.230	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.769	-0.910	14.616	-0.534	-0.534	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.054	0.033	16.560	-0.096	-0.096	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.814	0.906	17.443	0.226	0.226	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.017	0.019	17.813	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.073	-0.033	18.862	0.031	0.031	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.014	-0.003	18.814	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.014	-0.004	16.058	0.075	0.075	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.039	18.108	0.083	0.083	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.076	-0.066	11.784	0.154	0.154	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.947	0.985	15.106	0.190	0.190	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.040	-0.024	10.092	0.180	0.180	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.012	0.010	14.707	-0.099	-0.099	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.006	-0.012	13.143	0.099	0.099	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.929	0.942	17.077	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.786	-0.869	18.065	-0.201	-0.201	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.048	-0.022	14.048	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.849	0.913	15.579	0.153	0.153	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.025	0.005	13.006	0.056	0.056	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.004	0.013	15.395	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)