FMO DATABASE

FMODB ID: NN79Q

Calculation Name: 1MW5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MW5

Chain ID: A

ChEMBL ID:

UniProt ID: P44209

Base Structure: X-ray

Registration Date: 2023-09-23

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1525204.891171
FMO2-HF: Nuclear repulsion	1461495.677936
FMO2-HF: Total energy	-63709.213236
FMO2-MP2: Total energy	-63898.380955

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
-63.04	-57.072	0.928	-2.896	-3.998	0.021

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.896 / q_NPA : -0.952

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	5	ASP	-1	-0.865	-0.929	2.871	30.785	34.564	0.524	-1.928	-2.374	0.016
4	A	6	LEU	0	-0.003	0.003	2.686	-12.537	-10.821	0.405	-0.818	-1.303	0.005
5	A	7	LEU	0	0.040	0.010	4.172	-6.952	-6.553	0.000	-0.144	-0.254	0.000
6	A	8	MET	0	0.035	0.009	6.238	-4.742	-4.742	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.753	0.883	5.930	-43.904	-43.904	0.000	0.000	0.000	0.000
8	A	10	MET	0	-0.050	0.016	8.092	-2.324	-2.324	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.003	-0.006	10.582	-1.740	-1.740	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.876	0.936	10.048	-24.957	-24.957	0.000	0.000	0.000	0.000
11	A	13	GLN	0	-0.051	-0.026	12.287	-1.800	-1.800	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.041	0.016	16.076	0.170	0.170	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.028	-0.003	13.058	0.514	0.514	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.861	0.933	16.025	-14.116	-14.116	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.021	0.012	16.107	0.906	0.906	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.061	-0.065	17.117	-0.651	-0.651	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.038	0.019	18.273	0.369	0.369	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.081	0.024	18.260	0.143	0.143	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.036	0.023	20.232	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.002	0.002	21.343	-0.193	-0.193	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.006	0.015	15.844	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	24	PHE	0	0.047	0.014	20.122	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.037	-0.008	22.408	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.724	-0.832	21.078	13.600	13.600	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.014	-0.010	16.606	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.015	-0.016	22.235	-0.332	-0.332	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.864	-0.901	25.512	9.968	9.968	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.015	-0.011	22.325	-0.298	-0.298	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.010	-0.001	22.990	-0.172	-0.172	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.007	-0.021	26.130	-0.341	-0.341	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.840	0.926	27.716	-10.952	-10.952	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.006	-0.003	24.087	-0.170	-0.170	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.798	-0.909	28.643	10.310	10.310	0.000	0.000	0.000	0.000
34	A	36	HIS	0	-0.028	-0.005	31.221	-0.455	-0.455	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.028	-0.032	30.946	-0.162	-0.162	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.091	-0.031	31.978	0.009	0.009	0.000	0.000	0.000	0.000
37	A	39	GLN	0	-0.011	0.003	34.185	-0.401	-0.401	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.939	0.955	36.246	-8.067	-8.067	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.772	-0.873	33.436	9.819	9.819	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.083	-0.025	30.777	-0.175	-0.175	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.043	0.012	33.688	0.086	0.086	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.028	-0.018	31.977	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.017	-0.011	26.996	0.026	0.026	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.032	0.005	24.613	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.055	0.018	22.836	0.223	0.223	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.770	-0.885	17.662	16.943	16.943	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.788	-0.863	19.301	14.010	14.010	0.000	0.000	0.000	0.000
48	A	50	ASN	0	0.002	-0.004	20.237	-0.180	-0.180	0.000	0.000	0.000	0.000
49	A	51	TRP	0	-0.007	-0.004	18.068	0.045	0.045	0.000	0.000	0.000	0.000
50	A	52	HIS	0	0.065	0.034	14.897	-0.775	-0.775	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.803	0.895	19.066	-13.505	-13.505	0.000	0.000	0.000	0.000
52	A	54	GLN	0	0.037	0.025	21.704	-0.695	-0.695	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.031	0.005	16.832	-0.252	-0.252	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.009	0.015	17.675	0.078	0.078	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.879	0.936	20.028	-11.940	-11.940	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.018	0.007	21.478	-0.239	-0.239	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.025	0.001	18.846	-0.271	-0.271	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.054	-0.041	20.900	0.302	0.302	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.008	0.013	22.849	-0.468	-0.468	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.029	0.009	21.097	-0.417	-0.417	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.014	-0.012	24.165	0.071	0.071	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.021	0.008	21.834	0.511	0.511	0.000	0.000	0.000	0.000
63	A	65	HIS	0	0.011	0.008	22.511	0.379	0.379	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.095	0.042	22.576	0.411	0.411	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.090	-0.036	23.023	0.149	0.149	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.031	0.016	24.772	-0.079	-0.079	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.020	-0.017	26.913	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	70	TRP	0	0.009	-0.015	29.381	0.117	0.117	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.046	0.025	31.090	0.152	0.152	0.000	0.000	0.000	0.000
70	A	72	ASN	0	0.018	0.023	28.632	0.127	0.127	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.003	0.003	24.502	0.412	0.412	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.816	-0.880	28.036	9.627	9.627	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.843	-0.943	30.380	9.539	9.539	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.017	-0.005	25.670	0.035	0.035	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.038	-0.023	27.096	0.308	0.308	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.033	-0.025	28.948	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.004	0.017	27.395	-0.185	-0.185	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.049	-0.010	25.986	0.197	0.197	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.012	-0.008	28.493	-0.452	-0.452	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.075	0.028	31.143	0.083	0.083	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.025	-0.023	33.722	0.031	0.031	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.002	0.001	28.641	0.057	0.057	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.839	0.938	29.340	-9.366	-9.366	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.060	0.030	29.888	0.313	0.313	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.034	0.016	28.901	0.147	0.147	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.000	-0.001	22.101	0.239	0.239	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.058	0.034	25.372	0.518	0.518	0.000	0.000	0.000	0.000
88	A	90	HIS	1	0.818	0.888	26.718	-9.869	-9.869	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.009	-0.019	21.749	-0.364	-0.364	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.033	-0.008	21.181	0.717	0.717	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.010	0.007	22.485	0.485	0.485	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.011	0.003	23.956	0.148	0.148	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.823	0.897	17.748	-16.581	-16.581	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.004	0.007	19.054	0.619	0.619	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.869	0.902	20.884	-10.669	-10.669	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.029	-0.008	19.469	0.082	0.082	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.839	0.891	11.405	-23.310	-23.310	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.042	-0.010	17.902	0.270	0.270	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.015	0.001	20.780	-0.199	-0.199	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.021	-0.008	15.057	1.024	1.024	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.000	0.003	16.873	0.433	0.433	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.018	-0.003	18.029	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.782	-0.871	17.106	13.978	13.978	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.001	0.004	13.300	0.286	0.286	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.041	-0.030	16.846	-0.228	-0.228	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.773	0.887	18.168	-14.248	-14.248	0.000	0.000	0.000	0.000
107	A	109	ILE	0	0.075	0.034	12.713	-0.268	-0.268	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.028	-0.023	16.844	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.052	-0.040	18.921	-0.661	-0.661	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.955	-0.962	16.830	15.915	15.915	0.000	0.000	0.000	0.000
111	A	113	PRO	0	0.000	-0.004	20.583	0.214	0.214	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.010	-0.003	16.816	0.472	0.472	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.872	-0.928	21.024	11.033	11.033	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.053	-0.038	16.979	0.513	0.513	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.005	-0.027	21.507	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.067	-0.030	24.321	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.015	0.021	25.064	-0.484	-0.484	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.052	0.025	23.961	0.483	0.483	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.001	0.003	19.333	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.019	-0.002	19.956	0.526	0.526	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.007	0.006	13.797	0.465	0.465	0.000	0.000	0.000	0.000
122	A	124	TYR	0	-0.016	-0.013	16.461	-0.828	-0.828	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.013	0.010	12.994	1.028	1.028	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.020	-0.013	11.058	-1.018	-1.018	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.003	-0.017	11.720	1.557	1.557	0.000	0.000	0.000	0.000
126	A	128	PRO	0	0.025	0.010	12.299	-0.759	-0.759	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.815	-0.889	15.219	12.672	12.672	0.000	0.000	0.000	0.000
128	A	130	SER	0	0.017	0.019	17.974	-0.534	-0.534	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.054	0.016	18.088	0.873	0.873	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.025	0.019	18.985	0.608	0.608	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.010	0.014	14.757	0.741	0.741	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.737	0.830	14.339	-13.333	-13.333	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.032	0.010	14.953	0.881	0.881	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.040	-0.039	13.305	0.365	0.365	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.050	-0.023	8.252	0.927	0.927	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.024	0.005	11.487	1.300	1.300	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.058	-0.006	13.816	-0.209	-0.209	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.026	-0.025	12.851	0.005	0.005	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.812	-0.888	6.323	43.094	43.094	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.920	0.943	5.829	-36.920	-36.920	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.006	0.016	4.737	-0.002	0.072	-0.001	-0.006	-0.067	0.000
142	A	144	LEU	0	-0.004	-0.001	6.677	-1.643	-1.643	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.002	0.000	7.000	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.001	-0.003	8.630	-2.307	-2.307	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.003	0.001	10.902	1.067	1.067	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.824	0.910	13.630	-15.728	-15.728	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.005	-0.002	16.200	0.057	0.057	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.024	-0.004	18.989	-0.483	-0.483	0.000	0.000	0.000	0.000
149	A	151	MET	0	-0.075	-0.029	21.762	0.106	0.106	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.771	-0.870	23.702	11.125	11.125	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.034	-0.012	25.916	-0.318	-0.318	0.000	0.000	0.000	0.000
152	A	154	TRP	0	0.029	-0.003	27.829	0.010	0.010	0.000	0.000	0.000	0.000
153	A	155	HIS	0	0.025	0.014	31.339	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.004	-0.003	29.494	-0.200	-0.200	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.037	-0.015	26.199	0.072	0.072	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.900	-0.932	30.239	8.149	8.149	0.000	0.000	0.000	0.000
157	A	159	TYR	0	-0.010	-0.007	33.304	0.073	0.073	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.870	0.925	33.778	-8.662	-8.662	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.004	0.004	36.555	-0.193	-0.193	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.945	-0.974	36.230	7.590	7.590	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.025	0.000	36.667	0.150	0.150	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.063	-0.029	32.353	0.331	0.331	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)