FMO DATABASE

FMODB ID: P4NVN

Calculation Name: 4MUV-B-Xray13

Preferred Name:

Target Type:

Ligand Name: cyclic guanosine monophosphate

ligand 3-letter code: PCG

PDB ID: 4MUV

Chain ID: B

ChEMBL ID:

UniProt ID: Q98GN8

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	144
LigandResidueName
LigandFragmentNumber	0
LigandCharge	NA+=1,PCG=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1182982.840174
FMO2-HF: Nuclear repulsion	1129020.774675
FMO2-HF: Total energy	-53962.0655
FMO2-MP2: Total energy	-54116.866727

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(B:215:ACE)

Summations of interaction energy for fragment #1(B:215: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.
1.736	2.512	-0.011	-0.286	-0.479	0

Interaction energy analysis for fragmet #1(B:215:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.000

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

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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].
3	B	217	GLU	-1	-0.803	-0.852	3.816	0.436	1.212	-0.011	-0.286	-0.479
4	B	218	VAL	0	-0.015	-0.009	6.609	-0.022	-0.022	0.000	0.000	0.000
5	B	219	ARG	1	0.836	0.891	9.437	0.691	0.691	0.000	0.000	0.000
6	B	220	ARG	1	0.989	0.971	12.593	0.333	0.333	0.000	0.000	0.000
7	B	221	GLY	0	0.013	0.017	14.536	0.043	0.043	0.000	0.000	0.000
8	B	222	ASP	-1	-0.828	-0.914	15.751	-0.195	-0.195	0.000	0.000	0.000
9	B	223	PHE	0	-0.039	0.004	19.030	0.014	0.014	0.000	0.000	0.000
10	B	224	VAL	0	0.052	0.014	19.431	0.017	0.017	0.000	0.000	0.000
11	B	225	ARG	1	0.969	0.973	21.132	0.143	0.143	0.000	0.000	0.000
12	B	226	ASN	0	-0.040	-0.042	22.820	0.015	0.015	0.000	0.000	0.000
13	B	227	TRP	0	-0.010	-0.007	24.661	0.010	0.010	0.000	0.000	0.000
14	B	228	GLN	0	-0.033	-0.012	25.080	0.015	0.015	0.000	0.000	0.000
15	B	229	LEU	0	-0.030	-0.011	25.926	0.009	0.009	0.000	0.000	0.000
16	B	230	VAL	0	0.022	0.004	28.667	0.008	0.008	0.000	0.000	0.000
17	B	231	ALA	0	-0.001	0.012	31.084	0.006	0.006	0.000	0.000	0.000
18	B	232	ALA	0	0.005	0.012	33.155	0.005	0.005	0.000	0.000	0.000
19	B	233	VAL	0	-0.032	-0.012	33.540	0.005	0.005	0.000	0.000	0.000
20	B	234	PRO	0	0.037	0.014	36.152	-0.002	-0.002	0.000	0.000	0.000
21	B	235	LEU	0	-0.057	-0.016	36.258	0.000	0.000	0.000	0.000	0.000
22	B	236	PHE	0	0.034	-0.001	31.690	-0.001	-0.001	0.000	0.000	0.000
23	B	237	GLN	0	-0.037	-0.023	35.350	0.000	0.000	0.000	0.000	0.000
24	B	238	LYS	1	0.907	0.971	37.276	0.047	0.047	0.000	0.000	0.000
25	B	239	LEU	0	-0.032	0.011	33.570	0.002	0.002	0.000	0.000	0.000
26	B	240	GLY	0	0.047	0.027	36.920	-0.001	-0.001	0.000	0.000	0.000
27	B	241	PRO	0	0.045	0.007	33.879	-0.004	-0.004	0.000	0.000	0.000
28	B	242	ALA	0	0.015	0.002	31.342	-0.006	-0.006	0.000	0.000	0.000
29	B	243	VAL	0	0.040	0.017	30.721	-0.005	-0.005	0.000	0.000	0.000
30	B	244	LEU	0	0.010	0.017	30.683	-0.004	-0.004	0.000	0.000	0.000
31	B	245	VAL	0	-0.019	-0.015	26.160	-0.008	-0.008	0.000	0.000	0.000
32	B	246	GLU	-1	-0.931	-0.980	25.972	-0.121	-0.121	0.000	0.000	0.000
33	B	247	ILE	0	0.033	0.013	26.672	-0.004	-0.004	0.000	0.000	0.000
34	B	248	VAL	0	-0.005	-0.001	25.182	-0.002	-0.002	0.000	0.000	0.000
35	B	249	ARG	1	0.879	0.948	21.175	0.142	0.142	0.000	0.000	0.000
36	B	250	ALA	0	0.028	0.027	22.764	-0.009	-0.009	0.000	0.000	0.000
37	B	251	LEU	0	-0.031	0.015	25.110	0.006	0.006	0.000	0.000	0.000
38	B	252	ARG	1	0.803	0.887	20.401	0.109	0.109	0.000	0.000	0.000
39	B	253	ALA	0	0.049	0.034	23.753	0.010	0.010	0.000	0.000	0.000
40	B	254	ARG	1	0.920	0.963	24.385	0.040	0.040	0.000	0.000	0.000
41	B	255	THR	0	0.027	0.010	26.697	-0.003	-0.003	0.000	0.000	0.000
42	B	256	VAL	0	-0.063	-0.019	28.390	0.003	0.003	0.000	0.000	0.000
43	B	257	PRO	0	0.050	0.025	30.627	-0.002	-0.002	0.000	0.000	0.000
44	B	258	ALA	0	0.053	0.016	33.198	0.001	0.001	0.000	0.000	0.000
45	B	259	GLY	0	0.003	0.001	36.976	0.002	0.002	0.000	0.000	0.000
46	B	260	ALA	0	-0.049	-0.014	34.338	0.002	0.002	0.000	0.000	0.000
47	B	261	VAL	0	-0.015	-0.009	36.277	-0.002	-0.002	0.000	0.000	0.000
48	B	262	ILE	0	-0.079	-0.046	33.632	-0.001	-0.001	0.000	0.000	0.000
49	B	263	CYS	0	-0.060	-0.015	35.230	-0.001	-0.001	0.000	0.000	0.000
50	B	264	ARG	1	0.981	0.987	37.986	0.012	0.012	0.000	0.000	0.000
51	B	265	ILE	0	0.024	-0.001	40.527	0.000	0.000	0.000	0.000	0.000
52	B	266	GLY	0	0.012	-0.001	43.487	0.001	0.001	0.000	0.000	0.000
53	B	267	GLU	-1	-0.891	-0.927	37.172	-0.015	-0.015	0.000	0.000	0.000
54	B	268	PRO	0	0.043	0.007	36.437	-0.002	-0.002	0.000	0.000	0.000
55	B	269	GLY	0	-0.002	-0.006	36.116	-0.001	-0.001	0.000	0.000	0.000
56	B	270	ASP	-1	-0.760	-0.832	30.808	-0.028	-0.028	0.000	0.000	0.000
57	B	271	ARG	1	0.787	0.851	26.993	0.033	0.033	0.000	0.000	0.000
58	B	272	MET	0	-0.029	0.030	32.570	0.004	0.004	0.000	0.000	0.000
59	B	273	PHE	0	-0.028	-0.032	30.691	-0.005	-0.005	0.000	0.000	0.000
60	B	274	PHE	0	0.042	0.019	32.290	0.003	0.003	0.000	0.000	0.000
61	B	275	VAL	0	0.014	0.002	33.082	-0.004	-0.004	0.000	0.000	0.000
62	B	276	VAL	0	-0.047	-0.020	30.256	-0.001	-0.001	0.000	0.000	0.000
63	B	277	GLU	-1	-0.853	-0.952	33.189	-0.051	-0.051	0.000	0.000	0.000
64	B	278	GLY	0	0.010	0.018	34.733	0.000	0.000	0.000	0.000	0.000
65	B	279	SER	0	0.039	0.010	37.211	-0.001	-0.001	0.000	0.000	0.000
66	B	280	VAL	0	-0.055	-0.025	37.490	0.001	0.001	0.000	0.000	0.000
67	B	281	SER	0	0.005	0.005	40.333	0.000	0.000	0.000	0.000	0.000
68	B	282	VAL	0	0.005	-0.009	42.530	0.000	0.000	0.000	0.000	0.000
69	B	283	ALA	0	0.000	-0.002	44.693	0.001	0.001	0.000	0.000	0.000
70	B	284	SER	0	0.029	-0.012	46.814	0.000	0.000	0.000	0.000	0.000
71	B	285	PRO	0	0.006	-0.005	49.337	0.000	0.000	0.000	0.000	0.000
72	B	286	ASN	0	-0.039	-0.008	52.052	0.001	0.001	0.000	0.000	0.000
73	B	287	PRO	0	-0.045	-0.008	49.326	-0.001	-0.001	0.000	0.000	0.000
74	B	288	SER	0	-0.003	0.008	47.146	-0.001	-0.001	0.000	0.000	0.000
75	B	289	GLU	-1	-0.927	-0.964	44.621	-0.027	-0.027	0.000	0.000	0.000
76	B	290	LEU	0	-0.059	-0.028	41.114	-0.001	-0.001	0.000	0.000	0.000
77	B	291	GLY	0	0.086	0.036	40.277	0.000	0.000	0.000	0.000	0.000
78	B	292	PRO	0	-0.035	-0.021	37.484	-0.001	-0.001	0.000	0.000	0.000
79	B	293	GLY	0	0.019	0.006	37.177	0.001	0.001	0.000	0.000	0.000
80	B	294	ALA	0	-0.032	0.002	38.503	0.001	0.001	0.000	0.000	0.000
81	B	295	PHE	0	0.021	-0.007	37.488	-0.004	-0.004	0.000	0.000	0.000
82	B	296	PHE	0	0.035	0.011	35.656	0.003	0.003	0.000	0.000	0.000
83	B	297	GLY	0	0.044	0.014	37.091	-0.002	-0.002	0.000	0.000	0.000
84	B	298	GLU	-1	-0.757	-0.908	38.157	-0.032	-0.032	0.000	0.000	0.000
85	B	299	MET	0	-0.018	-0.005	39.449	0.001	0.001	0.000	0.000	0.000
86	B	300	ALA	0	0.027	0.021	39.058	0.001	0.001	0.000	0.000	0.000
87	B	301	LEU	0	-0.071	-0.023	34.763	0.000	0.000	0.000	0.000	0.000
88	B	302	ILE	0	-0.047	-0.024	38.593	0.000	0.000	0.000	0.000	0.000
89	B	303	SER	0	-0.016	-0.006	41.676	0.001	0.001	0.000	0.000	0.000
90	B	304	GLY	0	0.001	0.010	40.897	0.001	0.001	0.000	0.000	0.000
91	B	305	GLU	-1	-0.981	-0.982	41.983	-0.014	-0.014	0.000	0.000	0.000
92	B	306	PRO	0	-0.042	-0.027	41.628	-0.001	-0.001	0.000	0.000	0.000
93	B	307	ARG	1	0.822	0.918	35.130	0.026	0.026	0.000	0.000	0.000
94	B	308	SER	0	0.035	0.010	41.976	0.001	0.001	0.000	0.000	0.000
95	B	309	ALA	0	0.010	0.004	43.811	0.001	0.001	0.000	0.000	0.000
96	B	310	THR	0	-0.034	-0.003	41.556	0.000	0.000	0.000	0.000	0.000
97	B	311	VAL	0	-0.016	0.004	38.901	0.000	0.000	0.000	0.000	0.000
98	B	312	SER	0	0.002	-0.004	38.669	0.001	0.001	0.000	0.000	0.000
99	B	313	ALA	0	0.006	0.013	35.909	-0.001	-0.001	0.000	0.000	0.000
100	B	314	ALA	0	0.005	0.005	38.037	0.002	0.002	0.000	0.000	0.000
101	B	315	THR	0	0.019	0.005	37.090	0.001	0.001	0.000	0.000	0.000
102	B	316	THR	0	-0.008	-0.019	31.724	0.001	0.001	0.000	0.000	0.000
103	B	317	VAL	0	-0.002	0.016	33.374	-0.001	-0.001	0.000	0.000	0.000
104	B	318	SER	0	-0.039	-0.009	29.811	-0.003	-0.003	0.000	0.000	0.000
105	B	319	LEU	0	0.012	0.005	29.814	0.001	0.001	0.000	0.000	0.000
106	B	320	LEU	0	0.007	0.000	27.060	-0.008	-0.008	0.000	0.000	0.000
107	B	321	SER	0	-0.081	-0.035	27.072	0.007	0.007	0.000	0.000	0.000
108	B	322	LEU	0	0.052	0.010	28.022	-0.009	-0.009	0.000	0.000	0.000
109	B	323	HIS	0	0.034	0.015	24.932	0.010	0.010	0.000	0.000	0.000
110	B	324	SER	0	0.049	0.004	29.763	-0.001	-0.001	0.000	0.000	0.000
111	B	325	ALA	0	0.001	0.007	29.280	0.000	0.000	0.000	0.000	0.000
112	B	326	ASP	-1	-0.852	-0.938	27.236	-0.073	-0.073	0.000	0.000	0.000
113	B	327	PHE	0	-0.014	-0.013	30.395	-0.001	-0.001	0.000	0.000	0.000
114	B	328	GLN	0	0.068	0.033	33.740	0.000	0.000	0.000	0.000	0.000
115	B	329	MET	0	0.057	0.039	29.155	0.002	0.002	0.000	0.000	0.000
116	B	330	LEU	0	-0.031	0.018	33.259	-0.001	-0.001	0.000	0.000	0.000
117	B	331	CYS	0	-0.045	-0.037	34.636	0.001	0.001	0.000	0.000	0.000
118	B	332	SER	0	-0.050	-0.036	36.593	0.002	0.002	0.000	0.000	0.000
119	B	333	SER	0	-0.071	-0.053	34.956	0.000	0.000	0.000	0.000	0.000
120	B	334	SER	0	-0.041	-0.016	37.279	0.000	0.000	0.000	0.000	0.000
121	B	335	PRO	0	0.065	0.026	39.538	0.001	0.001	0.000	0.000	0.000
122	B	336	GLU	-1	-0.898	-0.939	42.659	-0.042	-0.042	0.000	0.000	0.000
123	B	337	ILE	0	0.009	-0.016	37.633	0.001	0.001	0.000	0.000	0.000
124	B	338	ALA	0	0.022	0.012	41.047	0.001	0.001	0.000	0.000	0.000
125	B	339	GLU	-1	-0.801	-0.856	41.965	-0.026	-0.026	0.000	0.000	0.000
126	B	340	ILE	0	-0.021	-0.008	42.482	0.001	0.001	0.000	0.000	0.000
127	B	341	PHE	0	-0.007	-0.013	36.908	0.001	0.001	0.000	0.000	0.000
128	B	342	ARG	1	0.836	0.890	42.664	0.028	0.028	0.000	0.000	0.000
129	B	343	LYS	1	0.856	0.906	45.602	0.029	0.029	0.000	0.000	0.000
130	B	344	THR	0	0.015	0.003	43.951	0.001	0.001	0.000	0.000	0.000
131	B	345	ALA	0	0.000	-0.006	44.285	0.001	0.001	0.000	0.000	0.000
132	B	346	LEU	0	-0.022	-0.015	46.052	0.002	0.002	0.000	0.000	0.000
133	B	347	GLU	-1	-0.840	-0.907	49.159	-0.026	-0.026	0.000	0.000	0.000
134	B	348	ARG	1	0.832	0.914	41.876	0.032	0.032	0.000	0.000	0.000
135	B	349	ARG	1	0.958	0.995	47.899	0.018	0.018	0.000	0.000	0.000
136	B	350	GLY	0	-0.005	-0.004	50.826	0.001	0.001	0.000	0.000	0.000
137	B	351	ALA	0	0.001	-0.002	51.289	0.001	0.001	0.000	0.000	0.000
138	B	352	ASP	-1	-0.892	-0.954	50.100	-0.017	-0.017	0.000	0.000	0.000
139	B	353	ALA	0	-0.095	-0.041	53.169	0.001	0.001	0.000	0.000	0.000
140	B	354	SER	0	-0.033	-0.027	56.236	0.000	0.000	0.000	0.000	0.000
141	B	355	NME	0	-0.010	0.008	58.206	0.001	0.001	0.000	0.000	0.000
142	A	402	NA+	1	0.984	0.999	20.452	0.087	0.087	0.000	0.000	0.000
143	B	401	PCG	-1	-1.000	-1.000	24.390	0.055	0.055	0.000	0.000	0.000
144	B	402	NA+	1	1.000	1.000	15.652	0.033	0.033	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:215:ACE)