FMO DATABASE

FMODB ID: 224GR

Calculation Name: 1AL0-4-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AL0

Chain ID: 4

ChEMBL ID:

UniProt ID: P03641

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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1356206.696566
FMO2-HF: Nuclear repulsion	1299161.27508
FMO2-HF: Total energy	-57045.421486
FMO2-MP2: Total energy	-57211.856402

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(4:7:GLN)

Summations of interaction energy for fragment #1(4:7:GLN)

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.
-3.04	-0.99	-0.01	-1.007	-1.033	0.003

Interaction energy analysis for fragmet #1(4:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.009

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	4	9	VAL	0	0.053	0.054	3.866	-0.980	1.070	-0.010	-1.007	-1.033	0.003
4	4	10	ARG	0	0.074	0.051	6.253	0.109	0.109	0.000	0.000	0.000	0.000
5	4	11	PHE	0	0.098	0.038	9.439	0.057	0.057	0.000	0.000	0.000	0.000
6	4	12	GLN	0	0.027	0.014	12.329	0.012	0.012	0.000	0.000	0.000	0.000
7	4	13	THR	0	-0.035	-0.024	10.247	-0.007	-0.007	0.000	0.000	0.000	0.000
8	4	14	ALA	0	-0.003	0.016	10.225	0.014	0.014	0.000	0.000	0.000	0.000
9	4	15	LEU	0	0.025	0.017	11.782	0.105	0.105	0.000	0.000	0.000	0.000
10	4	16	ALA	0	0.009	0.005	15.413	0.062	0.062	0.000	0.000	0.000	0.000
11	4	17	SER	0	-0.058	-0.036	12.046	0.047	0.047	0.000	0.000	0.000	0.000
12	4	18	ILE	0	0.025	-0.005	12.748	0.060	0.060	0.000	0.000	0.000	0.000
13	4	19	LYS	1	0.835	0.926	15.777	0.356	0.356	0.000	0.000	0.000	0.000
14	4	20	LEU	0	-0.057	-0.030	16.405	0.044	0.044	0.000	0.000	0.000	0.000
15	4	21	ILE	0	-0.044	-0.011	15.108	0.048	0.048	0.000	0.000	0.000	0.000
16	4	22	GLN	0	0.031	-0.007	18.218	-0.030	-0.030	0.000	0.000	0.000	0.000
17	4	23	ALA	0	-0.010	0.023	16.599	0.024	0.024	0.000	0.000	0.000	0.000
18	4	24	SER	0	-0.019	-0.016	18.099	-0.046	-0.046	0.000	0.000	0.000	0.000
19	4	25	ALA	0	0.009	-0.008	18.776	-0.007	-0.007	0.000	0.000	0.000	0.000
20	4	26	VAL	0	-0.048	-0.005	13.126	-0.023	-0.023	0.000	0.000	0.000	0.000
21	4	27	LEU	0	-0.068	-0.015	15.785	-0.021	-0.021	0.000	0.000	0.000	0.000
22	4	28	ASP	-1	-0.883	-0.945	17.835	-0.411	-0.411	0.000	0.000	0.000	0.000
23	4	29	LEU	0	-0.092	-0.042	20.814	0.038	0.038	0.000	0.000	0.000	0.000
24	4	30	THR	0	-0.026	-0.053	23.382	-0.013	-0.013	0.000	0.000	0.000	0.000
25	4	31	GLU	-1	-0.946	-0.980	26.134	-0.235	-0.235	0.000	0.000	0.000	0.000
26	4	32	ASP	-1	-0.851	-0.908	27.068	-0.199	-0.199	0.000	0.000	0.000	0.000
27	4	33	ASP	-1	-0.818	-0.884	26.248	-0.233	-0.233	0.000	0.000	0.000	0.000
28	4	34	PHE	0	0.002	-0.012	21.079	0.000	0.000	0.000	0.000	0.000	0.000
29	4	35	ASP	-1	-0.791	-0.865	26.123	-0.169	-0.169	0.000	0.000	0.000	0.000
30	4	36	PHE	0	0.038	0.017	29.567	0.011	0.011	0.000	0.000	0.000	0.000
31	4	37	LEU	0	-0.023	0.003	23.875	0.010	0.010	0.000	0.000	0.000	0.000
32	4	38	THR	0	-0.047	-0.028	24.986	0.010	0.010	0.000	0.000	0.000	0.000
33	4	39	SER	0	-0.019	0.003	28.129	0.015	0.015	0.000	0.000	0.000	0.000
34	4	40	ASN	0	-0.096	-0.072	31.817	0.003	0.003	0.000	0.000	0.000	0.000
35	4	41	LYS	1	0.806	0.878	34.335	0.168	0.168	0.000	0.000	0.000	0.000
36	4	42	VAL	0	-0.006	-0.003	35.589	-0.005	-0.005	0.000	0.000	0.000	0.000
37	4	43	TRP	0	-0.022	0.002	28.944	-0.001	-0.001	0.000	0.000	0.000	0.000
38	4	44	ILE	0	0.042	0.012	36.644	0.008	0.008	0.000	0.000	0.000	0.000
39	4	45	ALA	0	-0.013	-0.010	38.102	-0.006	-0.006	0.000	0.000	0.000	0.000
40	4	46	THR	0	-0.025	-0.028	39.628	0.003	0.003	0.000	0.000	0.000	0.000
41	4	47	ASP	-1	-0.847	-0.923	35.209	-0.135	-0.135	0.000	0.000	0.000	0.000
42	4	48	ARG	1	0.901	0.961	34.092	0.122	0.122	0.000	0.000	0.000	0.000
43	4	49	SER	0	0.018	0.003	32.916	-0.010	-0.010	0.000	0.000	0.000	0.000
44	4	50	ARG	1	0.949	0.967	30.900	0.151	0.151	0.000	0.000	0.000	0.000
45	4	51	ALA	0	0.038	0.042	29.514	-0.014	-0.014	0.000	0.000	0.000	0.000
46	4	52	ARG	1	0.891	0.923	27.567	0.169	0.169	0.000	0.000	0.000	0.000
47	4	53	ARG	1	0.856	0.910	26.491	0.206	0.206	0.000	0.000	0.000	0.000
48	4	54	CYS	0	-0.017	-0.011	24.963	-0.021	-0.021	0.000	0.000	0.000	0.000
49	4	55	VAL	0	0.051	0.025	23.411	-0.028	-0.028	0.000	0.000	0.000	0.000
50	4	56	GLU	-1	-0.831	-0.921	22.181	-0.258	-0.258	0.000	0.000	0.000	0.000
51	4	57	ALA	0	0.030	0.016	20.879	-0.031	-0.031	0.000	0.000	0.000	0.000
52	4	58	CYS	0	-0.058	-0.025	18.867	-0.042	-0.042	0.000	0.000	0.000	0.000
53	4	59	VAL	0	-0.046	-0.029	17.353	-0.066	-0.066	0.000	0.000	0.000	0.000
54	4	60	TYR	0	0.010	-0.012	16.564	-0.055	-0.055	0.000	0.000	0.000	0.000
55	4	61	GLY	0	0.086	0.066	15.921	-0.026	-0.026	0.000	0.000	0.000	0.000
56	4	62	THR	0	-0.002	-0.037	12.849	-0.088	-0.088	0.000	0.000	0.000	0.000
57	4	63	LEU	0	-0.049	-0.016	11.278	-0.174	-0.174	0.000	0.000	0.000	0.000
58	4	64	ASP	-1	-0.765	-0.852	10.840	-0.656	-0.656	0.000	0.000	0.000	0.000
59	4	65	PHE	0	-0.079	-0.026	9.907	-0.129	-0.129	0.000	0.000	0.000	0.000
60	4	66	VAL	0	-0.091	-0.049	6.737	-0.398	-0.398	0.000	0.000	0.000	0.000
61	4	67	GLY	0	-0.027	0.000	7.753	-0.004	-0.004	0.000	0.000	0.000	0.000
62	4	68	TYR	0	-0.059	-0.062	8.588	0.255	0.255	0.000	0.000	0.000	0.000
63	4	69	PRO	0	0.001	0.007	11.388	0.035	0.035	0.000	0.000	0.000	0.000
64	4	70	ARG	1	0.819	0.865	13.885	0.417	0.417	0.000	0.000	0.000	0.000
65	4	71	PHE	0	0.003	0.011	15.318	0.005	0.005	0.000	0.000	0.000	0.000
66	4	72	PRO	0	0.006	-0.005	19.562	-0.013	-0.013	0.000	0.000	0.000	0.000
67	4	73	ALA	0	0.030	0.030	19.251	-0.024	-0.024	0.000	0.000	0.000	0.000
68	4	74	PRO	0	0.009	0.003	18.352	0.034	0.034	0.000	0.000	0.000	0.000
69	4	75	VAL	0	0.062	0.026	21.354	-0.020	-0.020	0.000	0.000	0.000	0.000
70	4	76	GLU	-1	-0.881	-0.965	20.048	-0.211	-0.211	0.000	0.000	0.000	0.000
71	4	77	PHE	0	-0.004	-0.016	14.663	-0.025	-0.025	0.000	0.000	0.000	0.000
72	4	78	ILE	0	0.040	0.019	19.386	-0.019	-0.019	0.000	0.000	0.000	0.000
73	4	79	ALA	0	-0.008	0.001	22.276	0.003	0.003	0.000	0.000	0.000	0.000
74	4	80	ALA	0	0.065	0.022	18.930	0.003	0.003	0.000	0.000	0.000	0.000
75	4	81	VAL	0	0.000	0.017	19.005	0.000	0.000	0.000	0.000	0.000	0.000
76	4	82	ILE	0	-0.030	-0.026	21.195	0.013	0.013	0.000	0.000	0.000	0.000
77	4	83	ALA	0	-0.032	-0.005	23.054	0.023	0.023	0.000	0.000	0.000	0.000
78	4	84	TYR	0	-0.031	-0.019	19.316	0.007	0.007	0.000	0.000	0.000	0.000
79	4	85	TYR	0	0.000	-0.029	17.523	0.002	0.002	0.000	0.000	0.000	0.000
80	4	86	VAL	0	0.025	0.038	23.688	0.010	0.010	0.000	0.000	0.000	0.000
81	4	87	HIS	0	0.044	0.034	27.294	0.006	0.006	0.000	0.000	0.000	0.000
82	4	88	PRO	0	-0.055	-0.041	30.342	0.004	0.004	0.000	0.000	0.000	0.000
83	4	89	VAL	0	0.017	0.013	32.382	0.009	0.009	0.000	0.000	0.000	0.000
84	4	90	ASN	0	0.008	-0.014	32.077	0.014	0.014	0.000	0.000	0.000	0.000
85	4	91	ILE	0	0.039	0.046	29.186	0.001	0.001	0.000	0.000	0.000	0.000
86	4	92	GLN	0	0.003	0.004	31.383	-0.006	-0.006	0.000	0.000	0.000	0.000
87	4	93	THR	0	0.039	0.002	33.914	-0.003	-0.003	0.000	0.000	0.000	0.000
88	4	94	ALA	0	0.020	0.022	28.937	-0.002	-0.002	0.000	0.000	0.000	0.000
89	4	95	CYS	0	-0.054	-0.026	29.923	-0.006	-0.006	0.000	0.000	0.000	0.000
90	4	96	LEU	0	-0.026	-0.024	30.922	0.003	0.003	0.000	0.000	0.000	0.000
91	4	97	ILE	0	-0.098	-0.048	30.464	0.005	0.005	0.000	0.000	0.000	0.000
92	4	98	MET	0	-0.029	0.002	25.519	-0.006	-0.006	0.000	0.000	0.000	0.000
93	4	99	GLU	-1	-0.904	-0.952	29.613	-0.109	-0.109	0.000	0.000	0.000	0.000
94	4	100	GLY	0	-0.064	-0.030	31.934	0.002	0.002	0.000	0.000	0.000	0.000
95	4	101	ALA	0	-0.036	-0.032	30.659	-0.009	-0.009	0.000	0.000	0.000	0.000
96	4	102	GLU	-1	-0.874	-0.909	31.201	-0.139	-0.139	0.000	0.000	0.000	0.000
97	4	103	PHE	0	0.004	-0.004	30.286	-0.009	-0.009	0.000	0.000	0.000	0.000
98	4	104	THR	0	-0.019	-0.019	26.150	-0.006	-0.006	0.000	0.000	0.000	0.000
99	4	105	GLU	-1	-0.944	-0.972	22.474	-0.273	-0.273	0.000	0.000	0.000	0.000
100	4	106	ASN	0	-0.040	-0.020	24.829	0.023	0.023	0.000	0.000	0.000	0.000
101	4	107	ILE	0	0.010	0.019	22.043	0.000	0.000	0.000	0.000	0.000	0.000
102	4	108	ILE	0	0.001	-0.005	21.239	0.019	0.019	0.000	0.000	0.000	0.000
103	4	109	ASN	0	0.028	0.016	25.480	0.010	0.010	0.000	0.000	0.000	0.000
104	4	110	GLY	0	0.001	0.009	29.024	0.006	0.006	0.000	0.000	0.000	0.000
105	4	111	VAL	0	-0.059	-0.045	24.137	0.006	0.006	0.000	0.000	0.000	0.000
106	4	112	GLU	-1	-0.855	-0.930	27.315	-0.157	-0.157	0.000	0.000	0.000	0.000
107	4	113	ARG	1	0.915	0.963	27.757	0.117	0.117	0.000	0.000	0.000	0.000
108	4	114	PRO	0	-0.018	-0.013	29.239	-0.009	-0.009	0.000	0.000	0.000	0.000
109	4	115	VAL	0	0.025	0.032	27.148	0.005	0.005	0.000	0.000	0.000	0.000
110	4	116	LYS	1	0.868	0.913	30.073	0.102	0.102	0.000	0.000	0.000	0.000
111	4	117	ALA	0	0.090	0.044	31.114	-0.009	-0.009	0.000	0.000	0.000	0.000
112	4	118	ALA	0	-0.032	-0.023	31.833	-0.007	-0.007	0.000	0.000	0.000	0.000
113	4	119	GLU	-1	-0.815	-0.887	28.789	-0.107	-0.107	0.000	0.000	0.000	0.000
114	4	120	LEU	0	0.071	0.037	26.179	-0.007	-0.007	0.000	0.000	0.000	0.000
115	4	121	PHE	0	0.029	0.009	27.977	-0.008	-0.008	0.000	0.000	0.000	0.000
116	4	122	ALA	0	-0.033	-0.015	29.936	-0.001	-0.001	0.000	0.000	0.000	0.000
117	4	123	PHE	0	0.004	0.000	23.926	0.004	0.004	0.000	0.000	0.000	0.000
118	4	124	THR	0	-0.017	0.002	25.666	-0.005	-0.005	0.000	0.000	0.000	0.000
119	4	125	LEU	0	-0.037	-0.011	26.723	-0.003	-0.003	0.000	0.000	0.000	0.000
120	4	126	ARG	1	0.932	0.961	26.059	0.085	0.085	0.000	0.000	0.000	0.000
121	4	127	VAL	0	-0.018	-0.008	21.371	-0.001	-0.001	0.000	0.000	0.000	0.000
122	4	128	ARG	1	0.871	0.942	24.136	0.177	0.177	0.000	0.000	0.000	0.000
123	4	129	ALA	0	-0.071	-0.013	26.427	0.009	0.009	0.000	0.000	0.000	0.000
124	4	130	GLY	0	0.037	0.006	24.553	-0.013	-0.013	0.000	0.000	0.000	0.000
125	4	131	ASN	0	-0.099	-0.055	24.166	0.027	0.027	0.000	0.000	0.000	0.000
126	4	132	THR	0	0.063	-0.016	17.642	-0.002	-0.002	0.000	0.000	0.000	0.000
127	4	133	ASP	-1	-0.844	-0.912	19.311	-0.108	-0.108	0.000	0.000	0.000	0.000
128	4	134	VAL	0	-0.022	0.004	20.506	0.000	0.000	0.000	0.000	0.000	0.000
129	4	135	LEU	0	-0.032	-0.017	16.777	-0.019	-0.019	0.000	0.000	0.000	0.000
130	4	136	THR	0	-0.006	-0.011	14.914	-0.011	-0.011	0.000	0.000	0.000	0.000
131	4	137	ASP	-1	-0.901	-0.937	16.059	-0.068	-0.068	0.000	0.000	0.000	0.000
132	4	138	ALA	0	0.026	-0.006	17.944	0.000	0.000	0.000	0.000	0.000	0.000
133	4	139	GLU	-1	-0.801	-0.865	10.498	-0.927	-0.927	0.000	0.000	0.000	0.000
134	4	140	GLU	-1	-0.833	-0.904	12.613	-0.043	-0.043	0.000	0.000	0.000	0.000
135	4	141	ASN	0	-0.033	0.006	15.219	0.040	0.040	0.000	0.000	0.000	0.000
136	4	142	VAL	0	0.007	0.000	14.479	0.020	0.020	0.000	0.000	0.000	0.000
137	4	143	ARG	1	0.801	0.881	9.113	0.572	0.572	0.000	0.000	0.000	0.000
138	4	144	GLN	0	-0.041	-0.044	13.949	0.045	0.045	0.000	0.000	0.000	0.000
139	4	145	LYS	1	0.850	0.936	16.540	0.122	0.122	0.000	0.000	0.000	0.000
140	4	146	LEU	0	0.039	0.005	13.890	0.021	0.021	0.000	0.000	0.000	0.000
141	4	147	ARG	1	0.903	0.962	12.498	-0.161	-0.161	0.000	0.000	0.000	0.000
142	4	148	ALA	0	-0.047	-0.015	15.821	0.026	0.026	0.000	0.000	0.000	0.000
143	4	149	GLU	-1	-0.935	-0.961	18.317	-0.133	-0.133	0.000	0.000	0.000	0.000
144	4	150	GLY	0	-0.005	0.010	17.349	-0.001	-0.001	0.000	0.000	0.000	0.000
145	4	151	VAL	0	-0.050	-0.018	12.780	0.002	0.002	0.000	0.000	0.000	0.000
146	4	152	MET	0	-0.031	-0.014	9.412	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(4:7:GLN)