FMO DATABASE

FMODB ID: M36RZ

Calculation Name: 3SUM-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SUM

Chain ID: A

ChEMBL ID:

UniProt ID: B2C3I4

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	133
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1191057.785764
FMO2-HF: Nuclear repulsion	1138207.529681
FMO2-HF: Total energy	-52850.256083
FMO2-MP2: Total energy	-53002.872044

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:21:ACE )

Summations of interaction energy for fragment #1(A:21:ACE )

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.
0.38	1.409	-0.003	-0.434	-0.593	-0.001

Interaction energy analysis for fragmet #1(A:21:ACE )

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 : -0.015

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	23	TRP	0	0.024	0.041	3.849	0.564	1.573	-0.003	-0.422	-0.585	-0.001
4	A	24	LEU	0	0.022	0.015	5.909	-0.062	-0.062	0.000	0.000	0.000	0.000
5	A	25	ILE	0	-0.010	-0.003	9.519	0.129	0.129	0.000	0.000	0.000	0.000
6	A	26	LYS	1	0.923	0.947	12.373	0.273	0.273	0.000	0.000	0.000	0.000
7	A	27	TRP	0	-0.027	-0.014	16.016	0.026	0.026	0.000	0.000	0.000	0.000
8	A	28	ASP	-1	-0.864	-0.935	19.077	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	29	ASP	-1	-0.922	-0.966	22.069	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	30	LYS	1	0.870	0.937	23.696	0.041	0.041	0.000	0.000	0.000	0.000
11	A	31	PHE	0	-0.045	-0.049	20.247	0.011	0.011	0.000	0.000	0.000	0.000
12	A	32	GLN	0	0.038	0.021	23.200	0.005	0.005	0.000	0.000	0.000	0.000
13	A	33	ASN	0	0.039	0.040	25.566	0.006	0.006	0.000	0.000	0.000	0.000
14	A	34	ASP	-1	-0.866	-0.933	28.651	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	35	THR	0	-0.052	-0.049	30.430	0.004	0.004	0.000	0.000	0.000	0.000
16	A	36	LEU	0	-0.016	0.000	27.853	0.001	0.001	0.000	0.000	0.000	0.000
17	A	37	SER	0	0.043	0.027	30.857	0.005	0.005	0.000	0.000	0.000	0.000
18	A	38	ILE	0	0.048	0.009	28.633	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	39	SER	0	-0.039	-0.040	28.525	0.001	0.001	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.994	-0.984	28.815	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	41	PHE	0	-0.035	0.011	23.576	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.931	0.944	22.184	0.034	0.034	0.000	0.000	0.000	0.000
23	A	80	CYS	0	-0.056	0.000	17.324	0.004	0.004	0.000	0.000	0.000	0.000
24	A	44	SER	0	0.045	0.032	23.721	0.007	0.007	0.000	0.000	0.000	0.000
25	A	45	ALA	0	0.016	0.002	27.374	0.002	0.002	0.000	0.000	0.000	0.000
26	A	46	ALA	0	-0.022	-0.026	23.969	0.003	0.003	0.000	0.000	0.000	0.000
27	A	47	LEU	0	0.018	0.004	23.604	0.003	0.003	0.000	0.000	0.000	0.000
28	A	48	ALA	0	0.030	0.026	26.793	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	49	LYS	1	0.905	0.946	27.809	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	50	LEU	0	-0.018	0.006	23.401	0.005	0.005	0.000	0.000	0.000	0.000
31	A	51	GLY	0	0.089	0.051	27.691	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	52	PRO	0	-0.020	-0.014	30.588	0.005	0.005	0.000	0.000	0.000	0.000
33	A	53	ASP	-1	-0.825	-0.899	32.054	0.035	0.035	0.000	0.000	0.000	0.000
34	A	54	PRO	0	-0.036	-0.020	31.229	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	55	LYS	1	0.869	0.928	32.713	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	56	HIS	0	-0.079	-0.045	36.003	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	57	PRO	0	-0.021	-0.006	33.207	0.000	0.000	0.000	0.000	0.000	0.000
38	A	58	PRO	0	0.016	0.031	30.065	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	59	THR	0	-0.096	-0.055	32.886	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	60	LYS	1	0.884	0.934	31.973	0.000	0.000	0.000	0.000	0.000	0.000
41	A	61	LEU	0	-0.016	0.000	24.556	0.005	0.005	0.000	0.000	0.000	0.000
42	A	62	GLY	0	0.040	-0.003	27.910	0.003	0.003	0.000	0.000	0.000	0.000
43	A	63	GLU	-1	-0.891	-0.922	30.004	0.014	0.014	0.000	0.000	0.000	0.000
44	A	64	VAL	0	-0.079	-0.023	25.135	0.005	0.005	0.000	0.000	0.000	0.000
45	A	65	LEU	0	-0.012	-0.030	25.907	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	66	ASN	0	-0.060	-0.050	19.683	0.000	0.000	0.000	0.000	0.000	0.000
47	A	67	PHE	0	0.015	0.075	22.994	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	68	PRO	0	0.009	-0.013	23.984	0.002	0.002	0.000	0.000	0.000	0.000
49	A	69	HIS	0	-0.008	-0.023	19.298	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	70	PHE	0	-0.030	-0.012	19.303	0.015	0.015	0.000	0.000	0.000	0.000
51	A	71	VAL	0	0.012	-0.013	14.279	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	72	ALA	0	-0.020	0.017	17.208	0.021	0.021	0.000	0.000	0.000	0.000
53	A	73	ALA	0	0.028	-0.013	12.698	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	74	PRO	0	0.022	0.024	10.927	0.017	0.017	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.906	-0.955	13.916	0.086	0.086	0.000	0.000	0.000	0.000
56	A	76	ALA	0	-0.026	0.017	14.139	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	77	GLN	0	-0.008	-0.024	6.882	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	78	THR	0	-0.002	-0.003	11.295	0.066	0.066	0.000	0.000	0.000	0.000
59	A	79	GLU	-1	-0.874	-0.922	13.656	0.111	0.111	0.000	0.000	0.000	0.000
60	A	81	GLY	0	0.020	0.007	19.963	0.006	0.006	0.000	0.000	0.000	0.000
61	A	82	SER	0	-0.059	-0.028	15.797	0.013	0.013	0.000	0.000	0.000	0.000
62	A	145	CYS	0	-0.044	0.005	16.555	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	84	TRP	0	0.001	-0.006	7.907	0.076	0.076	0.000	0.000	0.000	0.000
64	A	85	LYS	1	0.847	0.925	11.725	-0.300	-0.300	0.000	0.000	0.000	0.000
65	A	86	LEU	0	-0.022	-0.013	9.634	0.072	0.072	0.000	0.000	0.000	0.000
66	A	87	ARG	1	0.972	0.980	9.133	-0.150	-0.150	0.000	0.000	0.000	0.000
67	A	88	TYR	0	-0.020	-0.052	9.450	-0.116	-0.116	0.000	0.000	0.000	0.000
68	A	89	LYS	1	0.847	0.915	11.768	0.268	0.268	0.000	0.000	0.000	0.000
69	A	90	GLY	0	-0.032	-0.013	13.316	0.030	0.030	0.000	0.000	0.000	0.000
70	A	91	ASN	0	-0.076	-0.037	14.998	0.035	0.035	0.000	0.000	0.000	0.000
71	A	92	HIS	0	-0.010	-0.029	13.767	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	93	ALA	0	-0.008	0.009	14.081	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	94	PHE	0	0.036	0.010	14.362	0.026	0.026	0.000	0.000	0.000	0.000
74	A	95	VAL	0	0.010	-0.001	13.808	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	96	THR	0	0.045	0.019	16.279	0.030	0.030	0.000	0.000	0.000	0.000
76	A	97	VAL	0	-0.037	0.002	14.725	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	98	VAL	0	0.017	-0.006	17.556	0.007	0.007	0.000	0.000	0.000	0.000
78	A	99	ASP	-1	-0.740	-0.871	19.286	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	100	ARG	1	0.797	0.887	16.080	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	101	VAL	0	-0.008	0.007	14.566	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	102	GLU	-1	-0.899	-0.972	16.068	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	103	GLU	-1	-0.918	-0.946	13.251	-0.184	-0.184	0.000	0.000	0.000	0.000
83	A	104	ALA	0	-0.021	-0.016	9.168	0.011	0.011	0.000	0.000	0.000	0.000
84	A	105	ASN	0	-0.055	-0.045	5.838	0.154	0.154	0.000	0.000	0.000	0.000
85	A	106	LEU	0	0.030	0.024	7.910	-0.186	-0.186	0.000	0.000	0.000	0.000
86	A	107	PHE	0	0.032	-0.002	8.212	0.095	0.095	0.000	0.000	0.000	0.000
87	A	108	VAL	0	-0.012	-0.009	12.599	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	109	GLY	0	0.046	0.013	16.117	0.030	0.030	0.000	0.000	0.000	0.000
89	A	110	GLY	0	0.039	0.031	17.586	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	111	THR	0	0.042	-0.002	20.144	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	112	ASP	-1	-0.892	-0.944	21.563	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	113	LEU	0	-0.028	0.000	16.494	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	114	VAL	0	0.005	0.004	16.169	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	115	LYS	1	0.951	1.002	17.847	0.056	0.056	0.000	0.000	0.000	0.000
95	A	116	ASN	0	-0.020	0.010	20.363	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	117	LEU	0	-0.022	0.015	12.490	0.000	0.000	0.000	0.000	0.000	0.000
97	A	118	THR	0	-0.065	-0.062	13.989	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	119	THR	0	0.037	-0.013	16.470	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	120	PHE	0	-0.041	-0.022	17.977	0.008	0.008	0.000	0.000	0.000	0.000
100	A	121	ASN	0	-0.036	-0.017	19.897	0.006	0.006	0.000	0.000	0.000	0.000
101	A	122	GLY	0	0.033	0.015	23.372	0.001	0.001	0.000	0.000	0.000	0.000
102	A	123	ALA	0	0.004	0.006	22.217	0.001	0.001	0.000	0.000	0.000	0.000
103	A	124	PRO	0	0.016	0.026	21.251	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	125	GLU	-1	-0.774	-0.835	17.289	-0.214	-0.214	0.000	0.000	0.000	0.000
105	A	126	GLY	0	0.039	-0.001	16.639	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	127	TYR	0	-0.054	-0.019	17.367	0.002	0.002	0.000	0.000	0.000	0.000
107	A	128	ASP	-1	-0.839	-0.932	20.498	-0.116	-0.116	0.000	0.000	0.000	0.000
108	A	129	TRP	0	-0.101	-0.037	17.166	0.012	0.012	0.000	0.000	0.000	0.000
109	A	130	GLY	0	0.030	0.021	19.494	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	131	THR	0	-0.087	-0.038	13.615	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	132	ALA	0	0.025	0.015	13.248	0.007	0.007	0.000	0.000	0.000	0.000
112	A	133	GLN	0	-0.002	-0.004	8.460	-0.211	-0.211	0.000	0.000	0.000	0.000
113	A	134	LEU	0	-0.029	-0.017	6.752	0.164	0.164	0.000	0.000	0.000	0.000
114	A	135	PHE	0	-0.048	-0.020	6.262	-0.318	-0.318	0.000	0.000	0.000	0.000
115	A	136	SER	0	-0.003	-0.019	4.366	0.033	0.053	0.000	-0.012	-0.008	0.000
116	A	137	ALA	0	0.005	0.002	5.136	-0.253	-0.253	0.000	0.000	0.000	0.000
117	A	138	TYR	0	-0.140	-0.136	6.202	0.415	0.415	0.000	0.000	0.000	0.000
118	A	139	GLN	0	-0.009	0.008	8.837	-0.183	-0.183	0.000	0.000	0.000	0.000
119	A	140	VAL	0	-0.001	-0.012	12.341	0.037	0.037	0.000	0.000	0.000	0.000
120	A	141	ASP	-1	-0.757	-0.841	15.235	0.127	0.127	0.000	0.000	0.000	0.000
121	A	142	GLY	0	0.091	0.021	18.935	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	143	SER	0	-0.048	-0.025	20.698	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	153	CYS	0	-0.055	-0.018	18.395	0.003	0.003	0.000	0.000	0.000	0.000
124	A	146	GLN	0	-0.003	-0.012	21.027	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	147	GLN	0	-0.024	-0.011	21.046	0.001	0.001	0.000	0.000	0.000	0.000
126	A	148	ASN	0	-0.006	-0.013	25.128	0.008	0.008	0.000	0.000	0.000	0.000
127	A	149	THR	0	-0.044	-0.048	22.674	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	150	GLY	0	-0.002	0.007	26.128	0.002	0.002	0.000	0.000	0.000	0.000
129	A	151	LYS	1	0.890	0.947	22.684	-0.153	-0.153	0.000	0.000	0.000	0.000
130	A	152	GLN	0	-0.014	-0.002	25.383	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	154	GLY	0	-0.025	-0.015	20.876	0.014	0.014	0.000	0.000	0.000	0.000
132	A	155	ASP	-1	-0.941	-0.990	19.052	0.123	0.123	0.000	0.000	0.000	0.000
133	A	156	PRO	-1	-0.752	-0.781	14.298	0.306	0.306	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ACE )