FMO DATABASE

FMODB ID: N9N9Q

Calculation Name: 1A9N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A9N

Chain ID: A

ChEMBL ID:

UniProt ID: P09661

Base Structure: X-ray

Registration Date: 2023-06-22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1702495.641764
FMO2-HF: Nuclear repulsion	1637898.177853
FMO2-HF: Total energy	-64597.463911
FMO2-MP2: Total energy	-64789.005059

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-9.037	-5.236	9.386	-4.459	-8.73	-0.03

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.026

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	4	LEU	0	0.026	0.033	3.721	-3.032	-0.988	-0.007	-0.810	-1.227	0.006
4	A	5	THR	0	-0.036	-0.052	5.441	0.560	0.560	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.021	0.012	7.592	-0.225	-0.225	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.770	-0.883	8.191	0.357	0.357	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.084	-0.029	3.198	-0.552	-0.114	0.054	-0.095	-0.397	0.000
8	A	9	ILE	0	0.008	-0.010	6.705	-0.118	-0.118	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.953	-0.970	9.745	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.107	-0.049	7.788	0.046	0.046	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.040	-0.004	9.325	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.000	0.010	10.901	0.099	0.099	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.077	0.024	13.879	0.001	0.001	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.085	-0.056	15.596	0.031	0.031	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.034	-0.018	19.817	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	ASN	0	0.039	0.021	20.552	0.028	0.028	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.036	0.000	22.438	0.022	0.022	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.039	-0.014	24.035	0.016	0.016	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.855	0.926	26.055	0.157	0.157	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.827	-0.905	22.586	-0.189	-0.189	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.801	0.892	20.513	0.206	0.206	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.833	-0.900	16.359	-0.399	-0.399	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.011	0.006	11.748	0.014	0.014	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.875	-0.950	11.736	-0.848	-0.848	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.025	-0.021	7.525	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.840	0.911	7.672	0.372	0.372	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.001	0.010	7.603	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.017	0.021	2.554	-1.003	-0.207	0.533	-0.280	-1.049	0.001
29	A	30	LYS	1	0.831	0.901	2.355	-1.558	-2.760	7.464	-2.185	-4.078	-0.024
30	A	31	ILE	0	0.048	0.034	2.532	-2.814	-1.530	1.340	-1.011	-1.613	-0.013
31	A	32	PRO	0	-0.025	-0.009	3.683	0.725	1.166	0.002	-0.078	-0.366	0.000
32	A	33	VAL	0	-0.005	-0.028	6.525	0.309	0.309	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.008	0.015	8.348	-0.174	-0.174	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.779	-0.873	8.607	1.037	1.037	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.045	-0.032	9.337	-0.074	-0.074	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.088	0.035	11.805	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.011	0.016	13.696	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.046	0.013	13.161	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.017	-0.012	13.665	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.044	-0.031	15.945	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.801	-0.884	18.823	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.074	-0.033	19.154	0.017	0.017	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.045	-0.029	15.554	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.718	-0.807	19.677	-0.168	-0.168	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.011	0.000	18.988	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.020	0.011	12.781	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.754	-0.829	13.643	-0.617	-0.617	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.059	0.018	8.839	-0.079	-0.079	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.061	-0.056	10.712	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.880	-0.925	10.390	-0.908	-0.908	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.007	0.000	5.912	-0.975	-0.975	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.877	-0.941	6.225	-0.692	-0.692	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.055	0.043	7.930	0.270	0.270	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.863	0.909	7.840	0.475	0.475	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.862	0.928	12.915	0.075	0.075	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.042	0.032	14.278	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.825	-0.926	15.330	0.012	0.012	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.019	0.014	14.873	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.022	-0.008	15.210	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.006	0.011	15.957	0.031	0.031	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.003	-0.007	18.973	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.057	-0.033	16.609	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.937	0.945	21.336	0.065	0.065	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.819	0.889	22.558	0.167	0.167	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.027	-0.005	17.170	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.841	0.918	21.235	0.176	0.176	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.001	-0.008	20.083	0.012	0.012	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.041	0.024	15.500	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.002	0.007	16.109	0.026	0.026	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.024	0.005	13.229	-0.075	-0.075	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.004	-0.013	15.115	0.059	0.059	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.022	-0.009	13.567	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.020	0.008	9.996	-0.236	-0.236	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.834	0.894	8.995	0.687	0.687	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.008	0.006	13.538	0.067	0.067	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.033	-0.022	15.588	0.038	0.038	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.854	0.901	17.771	0.084	0.084	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.019	0.011	18.276	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.022	-0.007	19.737	0.025	0.025	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.859	-0.948	21.125	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.023	-0.005	23.597	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.001	-0.005	19.245	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.816	-0.896	23.053	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.070	-0.041	25.621	0.008	0.008	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.028	-0.005	20.762	0.009	0.009	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.003	0.000	18.773	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.020	-0.013	23.050	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.913	-0.962	25.755	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.002	0.012	21.107	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.014	-0.006	24.351	0.014	0.014	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.946	-0.983	22.799	-0.228	-0.228	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.011	0.004	19.009	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.012	-0.007	19.624	0.020	0.020	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.070	0.014	17.357	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.041	-0.015	19.168	0.010	0.010	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.047	-0.039	16.777	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ASN	0	0.018	0.016	15.036	-0.085	-0.085	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.037	-0.034	17.139	0.021	0.021	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.039	0.040	18.882	0.031	0.031	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.040	0.007	21.605	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.882	-0.938	24.535	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.005	0.019	26.854	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.040	0.016	28.831	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.817	-0.910	23.435	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.038	-0.024	24.245	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.739	-0.833	26.149	-0.067	-0.067	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.026	0.012	24.405	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.010	-0.002	23.039	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.001	0.006	26.740	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.034	0.004	27.273	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.072	0.037	23.593	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.827	0.896	27.896	0.061	0.061	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.053	0.039	28.437	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.030	0.009	24.936	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.063	-0.048	28.105	0.014	0.014	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.008	-0.013	26.543	0.010	0.010	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.056	0.046	24.150	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	119	CYS	0	-0.037	-0.002	23.257	0.016	0.016	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.058	0.016	22.679	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.024	0.010	23.747	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.874	0.943	20.071	0.272	0.272	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.071	0.058	20.212	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.026	0.011	21.955	0.018	0.018	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.003	-0.006	24.744	0.013	0.013	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.006	-0.004	26.515	0.006	0.006	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.069	-0.036	27.623	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.810	0.910	28.188	0.092	0.092	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.966	0.971	32.061	0.055	0.055	0.000	0.000	0.000	0.000
129	A	130	HIS	0	0.028	-0.005	35.206	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.007	-0.006	27.802	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.833	0.904	32.368	0.112	0.112	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.007	-0.015	33.700	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.024	-0.043	30.922	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.025	0.011	29.298	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.058	-0.029	32.077	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.037	-0.020	35.026	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.841	0.917	31.894	0.063	0.063	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.025	-0.009	29.122	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.004	0.017	32.398	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.023	-0.008	30.268	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.037	0.048	29.170	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.802	0.882	31.927	0.113	0.113	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.057	-0.013	30.327	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.027	0.014	28.493	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.758	-0.866	27.040	-0.167	-0.167	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.006	-0.017	24.588	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.004	0.013	30.364	0.016	0.016	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.952	0.964	33.708	0.092	0.092	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.021	0.015	34.055	0.005	0.005	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.817	0.895	36.736	0.097	0.097	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.043	0.011	40.575	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.962	0.980	43.369	0.063	0.063	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.692	-0.811	38.002	-0.094	-0.094	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.906	0.945	35.917	0.087	0.087	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.017	-0.001	41.232	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.995	-1.022	42.588	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.016	-0.008	38.849	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.828	-0.878	40.906	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.857	0.939	43.438	0.054	0.054	0.000	0.000	0.000	0.000
160	A	161	MET	0	0.007	0.017	40.363	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.010	-0.012	37.194	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.846	0.933	41.507	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)